Datasets:
microsoft
/
msr-acc-tae25

Dataset card Data Studio Files
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ffca754a097d08f807ff8ce4be1fc8bf56404b3d
CH6Si3
[ "C", "Si", "Si", "Si", "H", "H", "H", "H", "H", "H" ]
[ 6, 14, 14, 14, 1, 1, 1, 1, 1, 1 ]
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ffcbdd24b8e9fe8749e43db48e275854fcea5599
BH3NNaSi
[ "Na", "B", "N", "Si", "H", "H", "H" ]
[ 11, 5, 7, 14, 1, 1, 1 ]
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ffcc434b9e5eb34bf46b59fabbc5e130991171cc
B2HMgP
[ "B", "Mg", "P", "B", "H" ]
[ 5, 12, 15, 5, 1 ]
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BBeCH6N
[ "Be", "N", "B", "C", "H", "H", "H", "H", "H", "H" ]
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ffccb415eb8e6f2ea417abe1d60ca5dc808ca96e
AlH5MgP2
[ "Al", "P", "Mg", "P", "H", "H", "H", "H", "H" ]
[ 13, 15, 12, 15, 1, 1, 1, 1, 1 ]
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0.832009
0.583027
0.014331
0.22515
-0.00178
ffcd8385be42b5eea6ad974f7f7e91850050fff3
CH3PS2
[ "C", "S", "P", "S", "H", "H", "H" ]
[ 6, 16, 15, 16, 1, 1, 1 ]
[ [ 0.45564814, 2.71380223, 0.46488644 ], [ -2.4728488, 1.04495433, -0.20245713 ], [ -0.43380553, -2.53402303, 0.08710582 ], [ 2.62206782, 0.363745, -0.13484649 ], [ 0.66665493, 3.27477062, 2.43019548 ], [ -0.15398245, -2.6318078,...
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0.00295
ffcd9b99cae0983889d5a5c52a2b8862384607c8
H4MgN2
[ "N", "N", "Mg", "H", "H", "H", "H" ]
[ 7, 7, 12, 1, 1, 1, 1 ]
[ [ 1.9378305, 1.1952042, 0.00001465 ], [ 1.21853337, -1.48876356, 0.00008641 ], [ -1.99395365, 0.09624524, -0.00003327 ], [ 2.95532272, 1.69486075, -1.5497536 ], [ 2.95574788, 1.69479002, 1.54952434 ], [ 2.74364305, -2.63111662, ...
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1.064821
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0.717708
0.440655
0.016283
0.259898
0.000446
ffce35b20713b5841c4689c4f5d01a295a143ad5
C2H2OSSi
[ "C", "Si", "C", "O", "S", "H", "H" ]
[ 6, 14, 6, 8, 16, 1, 1 ]
[ [ 1.59399144, 1.56597995, 0.00530205 ], [ 4.57197053, -0.33169692, -0.00133181 ], [ -0.6073545, 0.34424162, 0.00327207 ], [ -1.4586184, -2.00676141, 0.00178849 ], [ -3.88606168, 0.40086866, -0.00227102 ], [ 1.48170135, 3.6082315...
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1
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1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 5 ], [ 1, 6 ], [ 2, 3 ], [ 2, 4 ], [ 3, 4 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 2, 3 ], [ 2, 4 ], [ 3, 4 ] ]
0.069011
0.02752
0.036228
0.959556
0.960957
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0.957699
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0.94657
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0.979035
0.969966
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1.582099
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0.968749
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0.968532
0.957603
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0.95807
0.619685
0.034694
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0.004244
ffcfaba08066a471d0bd32705ebf432fb7fd65be
AlH4NSi2
[ "N", "Al", "Si", "Si", "H", "H", "H", "H" ]
[ 7, 13, 14, 14, 1, 1, 1, 1 ]
[ [ 4.28773806, 0.80981282, 0.86250218 ], [ 1.97495263, -1.10403607, -0.64934796 ], [ -2.65236689, -1.65227952, 0.4784844 ], [ -1.8210486, 2.14882426, -0.25218832 ], [ 6.1530103, 0.80371019, 0.46457063 ], [ 3.9238572, 2.03410017, ...
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1
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1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 1, 6 ], [ 2, 3 ], [ 3, 7 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.06764
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0.000434
ffd23c3e624e33223c6532ade47676d850712f09
BHMg2S
[ "B", "S", "Mg", "Mg", "H" ]
[ 5, 16, 12, 12, 1 ]
[ [ 2.70803159, 0.00539319, 0.00010716 ], [ 5.77178959, -0.00276406, -0.00000963 ], [ -1.55793486, 0.00410912, -0.0000625 ], [ -6.95058616, -0.00265142, 0.00003392 ], [ -10.19262529, -0.00591929, -0.00018501 ] ]
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1
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1
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-0.000514
ffd2e0066ce792864680b66fc8c732b06b68e313
BC2H5O2
[ "O", "B", "C", "O", "C", "H", "H", "H", "H", "H" ]
[ 8, 5, 6, 8, 6, 1, 1, 1, 1, 1 ]
[ [ 3.66893466, 0.10610052, 0.00007302 ], [ 1.12970423, 0.00206273, -0.00008286 ], [ -1.03313355, -2.06498225, -0.000096 ], [ -2.8723831, -0.00593725, 0.00017007 ], [ -1.0263544, 2.05818156, -0.00009486 ], [ 4.49741708, -1.5113528...
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1
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1
[ [ 0, 1 ], [ 0, 5 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 2, 6 ], [ 2, 7 ], [ 3, 4 ], [ 4, 8 ], [ 4, 9 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 3, 4 ] ]
0.211853
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1.557485
1.569646
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1.557292
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1.542807
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1.564141
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1.527195
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1.584492
1.568239
1.57222
1.580684
1.568189
1.564921
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1.56473
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1.561218
1.560346
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1.556231
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1.568676
1.556182
1.146851
0.028825
0.378561
0.006624
ffd311aa3192cc0f99a5dae923d5013951383ff5
BBe2CH2Li
[ "Li", "Be", "B", "Be", "C", "H", "H" ]
[ 3, 4, 5, 4, 6, 1, 1 ]
[ [ 7.4696095, 0.10626979, 0.00098691 ], [ 2.91693445, -0.12318438, -0.00124802 ], [ -0.54654675, -0.43496753, -0.00004678 ], [ -3.5044882, -1.70227304, 0.00023804 ], [ -2.78812668, 1.34751673, 0.00011956 ], [ -2.69517583, 3.39611...
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0.019892
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0.694227
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0.694371
null
null
0.947235
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0.494704
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0.007054
ffd3e0e884407990b62c47a40042e5b9657304af
BH5NPS
[ "B", "S", "N", "P", "H", "H", "H", "H", "H" ]
[ 5, 16, 7, 15, 1, 1, 1, 1, 1 ]
[ [ 1.14101605, 2.41572719, 0.91712293 ], [ -1.25927184, 0.34748057, -1.09144628 ], [ -3.21668006, -0.92221914, 1.15217752 ], [ 2.44597571, -0.95493954, 0.18547613 ], [ 0.32030508, 2.64837378, 3.00041059 ], [ 1.79673198, 4.1968676...
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0.137401
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1.053428
1.036885
1.050549
0.707544
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0.004304
ffd4254a1a1727c229bd4b30d58789d28c23e896
CH5O2PS
[ "O", "P", "O", "C", "S", "H", "H", "H", "H", "H" ]
[ 8, 15, 8, 6, 16, 1, 1, 1, 1, 1 ]
[ [ 2.6072699, 2.33236754, 0.86305147 ], [ 1.62680205, 0.00230353, -0.81685244 ], [ 2.68598854, -2.21954587, 1.01529937 ], [ -1.352287, -0.11759676, -1.68650982 ], [ -3.78599518, 0.11843594, 0.57018637 ], [ 3.52768964, 1.83481143,...
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0.172138
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1.216132
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1.300148
1.222155
1.273051
1.327777
1.292727
1.321164
1.327602
1.293319
1.32118
1.317559
1.281818
1.31113
1.31741
1.279612
1.310874
1.305472
1.270422
1.298859
1.305298
1.271014
1.298875
0.886217
0.029527
0.389665
0.003795
ffd45c142af6bdeab1a6d8ff8067ad1737e5fbe3
H5OPSi2
[ "O", "P", "Si", "Si", "H", "H", "H", "H", "H" ]
[ 8, 15, 14, 14, 1, 1, 1, 1, 1 ]
[ [ 1.75901512, 1.96727417, 0.18346947 ], [ -0.28813523, -0.25611347, -0.8957268 ], [ 3.58732007, -0.63380999, 0.42301921 ], [ -4.31545497, 0.00401698, 0.48149484 ], [ -0.19685878, 0.03937504, -3.54736788 ], [ 4.11848205, -1.47741...
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[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 3 ] ]
0.087911
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0.993495
1.005659
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1.002502
1.005564
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1.002471
1.003144
0.974711
0.999987
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1.00008
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0.971287
1.025287
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1.024223
1.024952
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1.023964
1.008308
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1.005931
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1.005497
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0.994175
0.682003
0.021569
0.289727
0.000758
ffd56739a586e4ed065902322c00696f0ab5c0f7
AlHMg2O
[ "Mg", "Al", "Mg", "O", "H" ]
[ 12, 13, 12, 8, 1 ]
[ [ 4.86352963, 0.99960994, 0.15915808 ], [ 0.02930206, -1.96799441, -0.34341864 ], [ -3.07651044, 2.20501457, -0.23329531 ], [ -2.81609564, -1.19869706, 0.75615674 ], [ 1.38006564, -4.55483687, -1.04235817 ] ]
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[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 1, 4 ], [ 2, 3 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.008343
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0.234086
0.02029
0.136044
-0.002549
ffd5a9a583b40490da952e70b4ff2d2f1916218b
C2H3NaSi
[ "Na", "C", "C", "Si", "H", "H", "H" ]
[ 11, 6, 6, 14, 1, 1, 1 ]
[ [ 5.63695004, 0.00018411, 0.00030402 ], [ 1.43752121, -0.00027719, -0.00059678 ], [ -0.88467553, -0.00054171, -0.00082479 ], [ -4.29391043, 0.00015616, 0.00027938 ], [ -5.32323448, -2.51579127, 0.7008694 ], [ -5.32219905, 1.8649...
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[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 3, 5 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.154522
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0.912652
0.910534
0.91247
0.91262
0.909259
0.912197
0.903526
0.901408
0.903344
0.903494
0.900133
0.903071
0.890063
0.92117
0.919922
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0.921003
0.917463
0.917778
1.433743
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0.919068
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0.924074
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0.909244
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0.892992
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0.923086
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0.920625
0.923346
0.682396
0.018511
0.217741
0.001105
ffd5e420ac818ac2a350748c6e32e749b3592431
AlCH5NP
[ "Al", "P", "C", "N", "H", "H", "H", "H", "H" ]
[ 13, 15, 6, 7, 1, 1, 1, 1, 1 ]
[ [ 2.58200144, 0.90262849, 0.0357035 ], [ -2.10928367, 1.28463167, -0.12933569 ], [ 0.96604289, -2.64225303, -0.11697667 ], [ -1.40165884, -2.07314532, 0.11934543 ], [ 4.05444911, 1.74657074, -2.43057527 ], [ 3.71357385, 1.366774...
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1
9
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1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 4 ], [ 0, 5 ], [ 1, 3 ], [ 1, 6 ], [ 2, 3 ], [ 2, 7 ], [ 3, 8 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.11258
0.015068
0.020175
1.077183
1.077922
1.074531
1.077035
1.071724
1.073768
1.062856
1.063595
1.060203
1.062708
1.057397
1.05944
1.01428
1.089142
1.093494
1.085161
1.088893
1.087275
1.08356
1.720541
1.498578
1.069708
1.070314
1.069166
1.069512
1.06583
1.068696
1.06964
1.070247
1.069099
1.069444
1.065762
1.068629
1.081874
1.073003
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1.069049
1.072319
1.068357
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1.070287
1.069507
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1.070202
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1.079242
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1.040172
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1.071849
1.032493
1.048111
1.07336
1.032779
1.049673
1.069626
1.07987
1.093879
1.079867
1.079583
1.085116
1.078243
1.064432
1.032022
1.045278
1.064185
1.031743
1.046631
1.098825
1.098781
1.096691
1.098566
1.095607
1.096092
1.085936
1.086598
1.083727
1.085812
1.081429
1.083031
1.075179
1.075136
1.073045
1.074921
1.071961
1.072446
0.741389
0.021542
0.304855
0.00184
ffd6604df0ad18f988575f10c7ef2cd335486a88
CH6NaPSi
[ "Na", "C", "Si", "P", "H", "H", "H", "H", "H", "H" ]
[ 11, 6, 14, 15, 1, 1, 1, 1, 1, 1 ]
[ [ 0.26021221, 3.59425255, 0.09001991 ], [ -0.01524873, -0.5660447, -1.41145101 ], [ 2.8937143, -1.31194695, 0.23739175 ], [ -2.99236716, -1.03455512, 0.15664774 ], [ -0.13358558, -1.15184697, -3.3732856 ], [ 3.36630324, 0.765156...
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1
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4
1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 1, 4 ], [ 2, 5 ], [ 2, 6 ], [ 2, 7 ], [ 3, 8 ], [ 3, 9 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ] ]
0.096487
0.010523
0.014363
1.101801
1.09192
1.100031
1.101757
1.089024
1.099636
1.083122
1.073241
1.081352
1.083079
1.070345
1.080957
1.032586
1.114217
1.110077
1.108764
1.114041
1.106837
1.10792
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1.336324
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1.102152
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1.102088
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1.100712
1.110424
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1.100605
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1.100584
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1.090065
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1.109184
1.060541
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1.100043
1.05037
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1.09973
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1.106522
1.098388
1.054369
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1.098044
1.05512
1.076415
1.141423
1.131887
1.140881
1.141196
1.131556
1.140592
1.112915
1.103474
1.111376
1.112867
1.101723
1.111114
1.110158
1.100621
1.109615
1.10993
1.10029
1.109327
0.800197
0.015786
0.28306
0.001162
ffd97b16d5d599beef5a5424712755d0e1ffe9af
Al2H5PSi
[ "Si", "Al", "P", "Al", "H", "H", "H", "H", "H" ]
[ 14, 13, 15, 13, 1, 1, 1, 1, 1 ]
[ [ 4.53877779, 0.36552349, 0.13074003 ], [ 0.8697765, -2.07566932, -0.31487587 ], [ -3.35418996, -1.29336311, 0.28625989 ], [ -1.64430048, 2.87531016, -0.1055844 ], [ 1.94639836, 1.57942973, -0.98449241 ], [ 2.68771681, -0.249910...
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1
9
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ], [ 2, 6 ], [ 3, 7 ], [ 3, 8 ] ]
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0.083288
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0.854766
0.855125
0.844996
0.853678
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0.824349
0.833031
0.790163
0.896869
0.895738
0.894826
0.896585
0.889416
0.892542
1.477495
1.127339
0.858749
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0.90232
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0.858715
0.603511
0.01918
0.234253
-0.000229
ffdb2f17e0200745c3937a06f50bc1e62db2bd57
BH3NaPSi
[ "Si", "B", "Na", "P", "H", "H", "H" ]
[ 14, 5, 11, 15, 1, 1, 1 ]
[ [ 3.96338891, 0.0686785, 0.00001391 ], [ 0.40104651, 1.15728896, -0.00009669 ], [ -2.03471114, -3.14071994, -8.8e-7 ], [ -2.69577306, 1.8907917, 0.00001826 ], [ 4.05276079, -2.76478971, 0.00002983 ], [ 5.40395668, 0.87494755, ...
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1
7
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 0, 6 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.107785
0.02063
0.024315
0.746966
0.745492
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0.746907
0.742481
0.746473
0.733974
0.7325
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0.729489
0.733482
0.715271
0.76473
0.766126
0.762316
0.764529
0.762181
0.761489
1.133315
0.93544
0.75064
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0.718462
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0.726198
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0.778321
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0.779342
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0.77597
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0.753681
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0.753416
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0.75459
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0.751219
0.754265
0.537159
0.01818
0.192356
0.000631
ffdcb00d16be3df8645a60552f96a3a858fbf3f6
AlCH3MgS
[ "Mg", "S", "C", "Al", "H", "H", "H" ]
[ 12, 16, 6, 13, 1, 1, 1 ]
[ [ 0.01108372, 3.04843423, 0.00000994 ], [ -2.85235329, -0.71497818, -0.00000466 ], [ -0.34135171, -2.37296416, 0.00002189 ], [ 3.12513452, -0.82764066, -0.00002029 ], [ 2.42114934, 1.34699273, -2.24782804 ], [ 2.42100015, 1.3471...
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1
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1
[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 3, 5 ], [ 3, 6 ] ]
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0.024073
0.038637
0.039069
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0.671704
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0.661742
0.657018
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0.651043
0.659564
0.636208
0.711307
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0.708573
0.711166
0.700088
0.707376
1.058856
0.960573
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0.670435
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0.666473
0.458877
0.02678
0.199808
0.000019
ffdd05b088bb84ff453bcd35291a47fbb1dac38d
C2ClH2P
[ "P", "C", "C", "Cl", "H", "H" ]
[ 15, 6, 6, 17, 1, 1 ]
[ [ 4.4571477, 0.00006723, 0.15311683 ], [ 1.13539277, -0.00009463, -0.1484324 ], [ -1.14344945, -0.00019295, -0.05004171 ], [ -4.23155261, 0.00005337, 0.02509314 ], [ 4.96834815, 1.95659257, -1.60699234 ], [ 4.96848386, -1.957086...
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1
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1
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[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
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0.773005
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0.81647
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0.816505
0.809814
0.81411
1.249263
1.057209
0.811392
0.807667
0.811135
0.811254
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0.807616
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0.800113
0.808341
0.810711
0.78104
0.797162
0.810568
0.777807
0.797006
0.806381
0.776711
0.792833
0.806238
0.773478
0.792677
0.804393
0.810864
0.816577
0.811636
0.810612
0.806287
0.810379
0.800437
0.773898
0.789341
0.800257
0.770048
0.788967
0.8185
0.815814
0.818797
0.818305
0.811014
0.818172
0.809555
0.806664
0.80928
0.809436
0.800184
0.808583
0.805691
0.803005
0.805988
0.805496
0.798206
0.805363
0.551658
0.023017
0.22505
0.004668
ffdd55decf75f79c76f0f3e310469458582897c9
CH4MgOSi
[ "C", "O", "Si", "Mg", "H", "H", "H", "H" ]
[ 6, 8, 14, 12, 1, 1, 1, 1 ]
[ [ 3.71328352, 1.95857861, 0.4454416 ], [ 2.39833453, 0.049526, -0.88904111 ], [ 0.23139352, -1.96570075, 0.158798 ], [ -4.25270922, 1.02280558, -0.03974326 ], [ 5.70652779, 1.89882679, -0.07678664 ], [ 3.52789432, 1.70390031, ...
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1
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4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 0, 6 ], [ 1, 2 ], [ 2, 3 ], [ 2, 7 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.052937
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0.020151
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0.943782
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0.930462
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0.909175
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0.955885
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0.952083
1.53026
1.321709
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0.950092
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0.953255
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0.951055
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0.94902
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0.949189
0.950204
0.957201
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0.912259
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0.939804
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0.93701
0.941829
0.682793
0.019078
0.244857
0.002462
ffddbc06827942711e0f3ca98018aca066c332c4
CH3NNaP
[ "N", "C", "P", "Na", "H", "H", "H" ]
[ 7, 6, 15, 11, 1, 1, 1 ]
[ [ 1.64803951, 2.41024422, 0.31693856 ], [ -0.71221544, 2.05375501, -0.33812829 ], [ -2.32631992, -0.85587031, 0.16987734 ], [ 2.66776818, -1.70835634, -0.12437806 ], [ 2.19090421, 4.23741102, 0.12653246 ], [ -1.79188434, 3.62041...
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1
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[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.090544
0.019002
0.026139
0.862299
0.861895
0.859978
0.862418
0.861158
0.860443
0.851866
0.851463
0.849546
0.851986
0.850726
0.850011
0.826922
0.864156
0.870095
0.861974
0.86417
0.868646
0.862052
1.374734
1.182104
0.862446
0.859969
0.860716
0.862469
0.860315
0.86122
0.86243
0.859952
0.8607
0.862453
0.860299
0.861203
0.856243
0.8563
0.859963
0.859844
0.857433
0.860037
0.860669
0.857868
0.858519
0.8584
0.855989
0.858593
0.859225
0.856424
0.864681
0.827801
0.844179
0.866439
0.833785
0.84676
0.859071
0.822191
0.83857
0.860829
0.828176
0.84115
0.855759
0.864638
0.874195
0.863773
0.864601
0.871534
0.863694
0.85199
0.819927
0.834594
0.852017
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0.837081
0.883907
0.883187
0.882184
0.883824
0.884979
0.882474
0.866194
0.866016
0.864268
0.866265
0.865611
0.864567
0.865177
0.864457
0.863455
0.865095
0.86625
0.863744
0.55625
0.022313
0.275064
0.002132
ffddd0ca7460950942cec29f7dd72158a0f2bd77
AlHNPSi
[ "Al", "Si", "P", "N", "H" ]
[ 13, 14, 15, 7, 1 ]
[ [ 2.12895185, 2.14846316, 0.23799475 ], [ -2.62293154, 0.99173435, -0.51794921 ], [ 1.19206489, -2.12848592, -0.49557171 ], [ -1.37081026, -1.26663242, 1.44608648 ], [ -1.77412756, -2.03463536, 3.14461983 ] ]
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[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 3, 4 ] ]
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0.041089
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0.545541
0.536798
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0.517596
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1.008255
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0.554336
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0.538385
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0.554335
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0.538384
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0.53706
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0.550656
0.550026
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0.549092
0.539227
0.500516
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0.539127
0.50274
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0.521926
0.533596
0.284463
0.030476
0.226803
0.002272
ffdfc0258402812522d1352e3c93712ed62eb6ff
AlH3LiNSi
[ "Al", "Li", "N", "Si", "H", "H", "H" ]
[ 13, 3, 7, 14, 1, 1, 1 ]
[ [ 2.69795186, 0.89879077, 0.00028655 ], [ 5.89431916, -2.89458679, -0.00010934 ], [ -0.61266694, 0.28301908, -0.0013729 ], [ -3.52382333, -0.36830042, 0.00029615 ], [ 3.20488807, 3.90421891, 0.00169971 ], [ -5.06909177, -0.76098...
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1
7
4
1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 4 ], [ 2, 3 ], [ 3, 5 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 2, 3 ] ]
0.073782
0.018832
0.023403
0.695369
0.687658
0.692889
0.695322
0.685089
0.6924
0.685271
0.67756
0.682791
0.685224
0.674992
0.682302
0.653583
0.705503
0.698812
0.702866
0.705377
null
null
1.21337
1.063719
0.691195
0.684879
0.691072
0.691095
0.683993
0.69073
0.691155
0.684839
0.691032
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0.468501
0.016312
0.212198
-0.000192
ffe19afdeb5ac85856e8eb04d53efc2953ffa419
H2P2S2
[ "P", "S", "P", "S", "H", "H" ]
[ 15, 16, 15, 16, 1, 1 ]
[ [ 0.58314288, 0.42721516, 1.66686334 ], [ -2.39719348, 1.86240988, -0.66231823 ], [ -2.05513895, -2.15374983, -0.26687067 ], [ 3.77825868, -0.16993543, -0.75760455 ], [ -3.61703321, -2.48106943, 1.90209687 ], [ 5.04361131, 1.851...
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[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 2, 4 ], [ 3, 5 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ] ]
0.137662
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0.610349
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0.633079
0.602104
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0.61521
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0.614185
0.615166
0.58419
0.613651
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0.660996
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0.658164
0.660883
0.632439
0.65753
1.078379
0.77076
0.643254
0.613286
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0.643159
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0.643225
0.613258
0.640022
0.64313
0.607264
0.639755
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0.625931
0.641798
0.613647
0.639688
0.641801
0.610482
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0.639397
0.611246
0.637287
0.6394
0.608081
0.637427
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0.645604
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0.617886
0.644295
0.628402
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0.628022
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0.667408
0.642239
0.667181
0.667198
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0.61377
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0.230678
0.002113
ffe1e27da0b69513e182979eef27bca48afd7def
CH4P2S
[ "C", "S", "P", "P", "H", "H", "H", "H" ]
[ 6, 16, 15, 15, 1, 1, 1, 1 ]
[ [ 0.60929513, 4.09860493, 0.0009725 ], [ 0.2643197, 1.1235709, -0.00106877 ], [ 2.95436729, -1.71243641, 0.00013244 ], [ -3.30179896, -1.22447699, -0.00020742 ], [ -1.15625471, 5.15629935, 0.00258845 ], [ 4.93985071, 0.09880376,...
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1
8
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 2, 5 ], [ 3, 6 ], [ 3, 7 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ] ]
0.052731
0.038755
0.042015
0.804956
0.779778
0.80302
0.804901
0.773205
0.80216
0.787443
0.762265
0.785506
0.787387
0.755691
0.784647
0.736318
0.822917
0.804891
0.819408
0.822764
0.799131
0.818247
1.342476
1.026562
0.794822
0.763101
0.791317
0.794735
0.758862
0.790951
0.794771
0.76305
0.791265
0.794684
0.758811
0.7909
0.767173
0.793466
0.810001
0.782452
0.807041
0.809984
0.779283
0.806777
0.80738
0.779831
0.80442
0.807363
0.776662
0.804157
0.796944
0.725974
0.774186
0.796706
0.725952
0.774012
0.788272
0.717302
0.765514
0.788034
0.717281
0.76534
0.790532
0.797498
0.778746
0.79585
0.797317
0.770157
0.79443
0.780491
0.713733
0.761468
0.78021
0.713597
0.761054
0.810532
0.78192
0.809271
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0.779548
0.808709
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0.793661
0.795895
0.761125
0.793081
0.783344
0.754732
0.782083
0.783123
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0.781521
0.456747
0.0331
0.297961
0.002724
ffe2a56ba1ef1bf0989b9028e74f11b7bc857a5e
Al2CH6Mg
[ "C", "Al", "Al", "Mg", "H", "H", "H", "H", "H", "H" ]
[ 6, 13, 13, 12, 1, 1, 1, 1, 1, 1 ]
[ [ 5.48604103, 0.25746464, 0.00014915 ], [ 1.80076764, -0.20610784, -0.00020363 ], [ -2.48313046, 2.38720154, 0.0001318 ], [ -2.63486284, -2.6690665, 0.00004587 ], [ 6.46306977, -1.56291545, 0.00467648 ], [ 6.11545106, 1.30711407...
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[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.066737
0.010987
0.015496
0.999139
0.997589
0.996904
0.999072
0.995007
0.996279
0.984461
0.982911
0.982225
0.984394
0.980329
0.981601
0.945406
1.032417
1.037234
1.030181
1.032247
1.033378
1.028631
1.564024
1.396597
0.992907
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0.992816
0.990592
0.99299
0.992731
0.992747
0.99337
0.992641
0.990416
0.992815
1.02951
1.018179
1.02038
1.019634
1.017866
1.020344
1.018506
1.017734
1.018202
1.017456
1.015688
1.018166
1.016327
1.015555
1.010845
0.981241
0.989153
1.010877
0.980669
0.989213
1.001793
0.972189
0.9801
1.001824
0.971616
0.98016
1.006166
0.99407
1.00645
0.995488
0.993958
1.001666
0.994138
1.002561
0.976144
0.984471
1.002576
0.975531
0.984494
1.038328
1.035651
1.036546
1.038199
1.034496
1.036356
1.006759
1.005292
1.004701
1.006725
1.003601
1.004416
1.005106
1.00243
1.003325
1.004977
1.001275
1.003134
0.760425
0.015594
0.230281
-0.000134
ffe4d47c3204df09cea1cb80d87f9e3a317ea8f4
CClH2LiS
[ "Cl", "Li", "C", "S", "H", "H" ]
[ 17, 3, 6, 16, 1, 1 ]
[ [ 3.4964849, 0.36549584, 0.00006315 ], [ 1.19506888, -2.91090154, -0.0003684 ], [ -2.65951772, -2.04265373, 0.0001066 ], [ -2.93319336, 1.04508305, -0.0000378 ], [ -4.56194532, -2.85245604, 0.0011013 ], [ -0.35775091, 1.60253689...
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1
6
4
1
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 2, 4 ], [ 3, 5 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.071854
0.017683
0.025176
0.671986
0.671683
0.669441
0.672164
0.668123
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0.66147
0.661166
0.658924
0.661647
0.657606
0.658809
0.639145
0.681988
0.688146
0.680814
0.682096
null
null
0.9563
0.80511
0.673676
0.673628
0.670962
0.67367
0.671242
0.670684
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0.673601
0.670935
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0.675878
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0.667194
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0.666256
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0.174619
0.003414
ffe6151478ba0ac90f9db8646e22e222fa320392
BC2H4NO
[ "C", "C", "O", "B", "N", "H", "H", "H", "H" ]
[ 6, 6, 8, 5, 7, 1, 1, 1, 1 ]
[ [ 2.60944001, 2.20983453, 0 ], [ 1.07873866, -0.19138343, -0.00003412 ], [ 2.04615347, -2.27268057, 0.00000107 ], [ -1.88781, 0.02955127, 0.00006522 ], [ -4.21390284, 0.21330507, -0.0000167 ], [ 4.6194893, 1.77554042, -0.000...
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0.106628
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1.462319
1.473962
1.45913
1.462067
1.469802
1.458796
1.452091
1.463733
1.448902
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1.459574
1.448568
1.419739
1.460241
1.480363
1.458151
1.459955
1.475746
1.457295
2.150064
2.027052
1.45671
1.47057
1.456623
1.456438
1.467452
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1.470479
1.456532
1.456347
1.467361
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1.464915
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1.4755
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1.460112
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1.441289
1.442935
1.466653
1.443808
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AlBeCH4OP
[ "Be", "C", "Al", "P", "O", "H", "H", "H", "H" ]
[ 4, 6, 13, 15, 8, 1, 1, 1, 1 ]
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ClH3Si3
[ "Si", "Si", "Si", "Cl", "H", "H", "H" ]
[ 14, 14, 14, 17, 1, 1, 1 ]
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H2LiNSSi
[ "N", "S", "Li", "Si", "H", "H" ]
[ 7, 16, 3, 14, 1, 1 ]
[ [ 0.30328297, 1.51968065, 0.0007433 ], [ -2.74610802, 0.16035158, -0.00032202 ], [ -0.69375732, -3.57384596, 0.00114374 ], [ 2.9724009, -0.23603195, -0.00044838 ], [ 0.24003229, 3.4308986, 0.00220281 ], [ 4.97975205, 1.79877029,...
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H2Na2SSi
[ "Na", "Si", "S", "Na", "H", "H" ]
[ 11, 14, 16, 11, 1, 1 ]
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AlH2O2P
[ "O", "O", "P", "Al", "H", "H" ]
[ 8, 8, 15, 13, 1, 1 ]
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BC2FH4O
[ "B", "C", "F", "C", "O", "H", "H", "H", "H" ]
[ 5, 6, 9, 6, 8, 1, 1, 1, 1 ]
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ffe7b11bd1a7ec1bdb026459944b2c435b3505a7
CHNO3
[ "O", "C", "N", "O", "O", "H" ]
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BH3NaPS
[ "B", "S", "P", "Na", "H", "H", "H" ]
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AlH2Na
[ "Na", "Al", "H", "H" ]
[ 11, 13, 1, 1 ]
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ffe8ac30419fe34d39d427e2244e098621a1a4e8
AlBBeH3P
[ "Be", "Al", "P", "B", "H", "H", "H" ]
[ 4, 13, 15, 5, 1, 1, 1 ]
[ [ 1.94600408, 3.41170948, 0.07144145 ], [ 2.53979263, -1.12163224, -0.02465017 ], [ -2.05457058, -1.074786, -0.06731446 ], [ -1.55596326, 2.45915183, -0.03371033 ], [ -1.90304973, -1.57152627, 2.58021816 ], [ -1.75732065, 3.5633...
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B2H2N2
[ "B", "B", "N", "N", "H", "H" ]
[ 5, 5, 7, 7, 1, 1 ]
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ffeba5e70459acc77f762c119714eec4b5e63895
AlCH3NaP
[ "Al", "C", "P", "Na", "H", "H", "H" ]
[ 13, 6, 15, 11, 1, 1, 1 ]
[ [ 1.30800184, 2.46718411, 0.01217461 ], [ -2.32932473, 1.49298169, -0.03684565 ], [ -3.43740581, -1.45633614, 0.00885561 ], [ 4.45714715, -1.95959804, -0.00834885 ], [ 1.56210709, 5.50695279, 0.05262673 ], [ -3.82321917, 2.91351...
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ffebb10a291f2615a697af0fc787db4fd79646f1
BC2H4P
[ "B", "P", "C", "C", "H", "H", "H", "H" ]
[ 5, 15, 6, 6, 1, 1, 1, 1 ]
[ [ 2.38659099, 2.17533601, 0.00000812 ], [ 0.98151635, -1.17780594, -0.00000395 ], [ -1.95488967, 0.41345813, -1.38769981 ], [ -1.95489208, 0.41344143, 1.38770184 ], [ -3.10753439, -0.92915501, -2.40975346 ], [ -1.73386982, 2.223...
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0.054202
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CH3NOS
[ "C", "S", "N", "O", "H", "H", "H" ]
[ 6, 16, 7, 8, 1, 1, 1 ]
[ [ 3.75982668, 0.65825357, 0.2656165 ], [ 1.20182003, -0.77051862, -0.1100048 ], [ -1.57102055, 1.16117734, -0.43200358 ], [ -3.70876271, -0.27445515, 0.39069948 ], [ 3.8995143, 2.70286723, 0.44445694 ], [ -1.42774348, 2.61612753...
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B4BeH4
[ "Be", "B", "B", "B", "B", "H", "H", "H", "H" ]
[ 4, 5, 5, 5, 5, 1, 1, 1, 1 ]
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ffeece1c553e6fd91c4cbc01ce279bd190090c63
BBeCF
[ "Be", "C", "F", "B" ]
[ 4, 6, 9, 5 ]
[ [ 2.62920734, 1.70521701, 7.7e-7 ], [ -0.04131189, -0.10839322, -0.00000319 ], [ -2.52076186, 0.09845001, 9.9e-7 ], [ 2.24276593, -1.44763014, 0.00000112 ] ]
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BH4LiNP
[ "N", "Li", "B", "P", "H", "H", "H", "H" ]
[ 7, 3, 5, 15, 1, 1, 1, 1 ]
[ [ 3.16408879, 0.02531954, 0.0001636 ], [ 1.43798237, 2.99373255, -0.00027385 ], [ 1.19383233, -1.66026667, -0.0001761 ], [ -2.15456668, 0.11967071, -0.00000293 ], [ 4.91091067, -0.7516022, 0.00030848 ], [ 1.2739706, -3.92463075,...
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ffef5bb4aea7a7033970e6a1be1650f911a4d420
B2CH4N2
[ "B", "B", "N", "C", "N", "H", "H", "H", "H" ]
[ 5, 5, 7, 6, 7, 1, 1, 1, 1 ]
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ffeff24bb1552703dda08be11eeba0000cdf94e8
BH3NaPSi
[ "B", "P", "Si", "Na", "H", "H", "H" ]
[ 5, 15, 14, 11, 1, 1, 1 ]
[ [ 1.5041602, 0.5514175, 2.27656633 ], [ 0.69756535, 2.14307309, -0.6746886 ], [ 1.46960149, -2.03394792, -0.33931106 ], [ -3.65115888, -0.41475113, 0.1444726 ], [ 1.92336584, 1.04570946, 4.42096297 ], [ -0.83594582, -3.70560901,...
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fff02c588d4a39f27cdab1323c826f6d422cbc46
BH2LiOS
[ "Li", "S", "B", "O", "H", "H" ]
[ 3, 16, 5, 8, 1, 1 ]
[ [ 2.74894718, 4.19784573, 0.00000508 ], [ -2.25324402, -0.06039269, -0.0000026 ], [ 1.25195206, 0.35847634, -0.0000269 ], [ 2.35667528, -1.99787, 0.00001111 ], [ -2.89523713, 2.38682234, 0.00014394 ], [ 4.16164022, -1.90264713, ...
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null
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fff1dba7aa7fcea8f7be25e81557423c6f073bed
CH3LiMg2
[ "Li", "Mg", "Mg", "C", "H", "H", "H" ]
[ 3, 12, 12, 6, 1, 1, 1 ]
[ [ 0.41684694, 2.82680463, 0.01468473 ], [ -4.5421272, 0.26731402, -0.00240673 ], [ 1.75140096, -2.21185446, 0.00205286 ], [ 4.09148221, 1.75678103, -0.00574971 ], [ 5.05664107, 0.9550727, -1.66296722 ], [ 4.6751478, 3.76179957, ...
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fff1f8c3fe7adce0271dc752012ae8df32bf2cc8
AlBCH3NaS
[ "B", "Na", "C", "S", "Al", "H", "H", "H" ]
[ 5, 11, 6, 16, 13, 1, 1, 1 ]
[ [ 1.30792687, 0.17608308, 0.6996653 ], [ 5.77452045, 0.08234078, -0.09322993 ], [ -4.17459701, -0.37968496, 0.16146746 ], [ -1.18703452, -2.06185245, -0.04828277 ], [ -1.74257295, 2.66263381, -0.15474411 ], [ -5.03989646, -0.872...
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fff202b4f34c11c3cb10c356eb815f38d470c03a
AlH4Mg2N
[ "Mg", "N", "Mg", "Al", "H", "H", "H", "H" ]
[ 12, 7, 12, 13, 1, 1, 1, 1 ]
[ [ 3.32352803, 1.68339819, 0.00003886 ], [ 0.01315446, 0.22057345, -0.00177764 ], [ -3.24527553, 1.80019328, 0.00025966 ], [ -0.07267729, -3.11397131, 0.00025144 ], [ 6.14082084, 3.20782171, 0.00569187 ], [ -6.00080536, 3.4338910...
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fff23f1647da5bc2bbc71178298692bfd1eb0f30
BeH4Si2
[ "Be", "Si", "Si", "H", "H", "H", "H" ]
[ 4, 14, 14, 1, 1, 1, 1 ]
[ [ 0.35541049, 2.6942654, 0.20198693 ], [ 2.3822859, -0.55669595, 0.02206667 ], [ -2.19768224, -0.40332686, -0.01484084 ], [ 1.67383988, 1.77396207, -2.0796076 ], [ -3.57783789, -1.12222041, 2.31552526 ], [ -2.43439973, 2.7558778...
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fff344c5d9e9aff67ddb672780313c2b4752f944
B2FH3Si
[ "B", "Si", "B", "F", "H", "H", "H" ]
[ 5, 14, 5, 9, 1, 1, 1 ]
[ [ 2.65491256, 1.68842108, 0.28547618 ], [ -0.33611736, -0.00136471, -0.50243158 ], [ 2.65854693, -1.68618686, 0.28683558 ], [ -3.22023914, 0.00024799, 0.38513772 ], [ 4.07412158, 3.32184002, 0.8427749 ], [ 3.83401066, 0.00173798...
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fff78baa5eaecdee35957cd98d5e1110c1b5f09d
HNaOSi2
[ "O", "Si", "Si", "Na", "H" ]
[ 8, 14, 14, 11, 1 ]
[ [ 4.42761054, 1.33636824, 0.02558335 ], [ 1.93564721, -0.11029884, -0.04408044 ], [ -1.48168438, -2.5305687, -0.0648175 ], [ -3.59281563, 2.36380308, -0.00488159 ], [ -0.91457832, -1.82077837, 2.72830384 ] ]
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fff7c3bcca4190ad889d55cc80edaaf5552921ef
BCH3P2
[ "B", "P", "P", "C", "H", "H", "H" ]
[ 5, 15, 15, 6, 1, 1, 1 ]
[ [ 2.54077128, 0.08902775, 0.0005959 ], [ -0.4021593, 1.88519595, -0.00006605 ], [ -2.72538084, -1.23956489, -0.00003778 ], [ 4.84101863, -1.19030155, -0.00022862 ], [ -0.91282455, -3.23983184, 0.00043706 ], [ 5.01584992, -3.2292...
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0.603732
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fff7d616be4eac8687d6cd96ff95bedcde5959fb
AlH3N2O
[ "N", "N", "Al", "O", "H", "H", "H" ]
[ 7, 7, 13, 8, 1, 1, 1 ]
[ [ 2.37347837, 0.16508803, 0.15748444 ], [ 0.82640174, -2.12258439, -0.12399974 ], [ -1.91267531, -0.1387329, -0.0024968 ], [ 0.43104145, 2.15717498, 0.00314723 ], [ 3.26749951, 0.39599818, -1.53315565 ], [ 1.49837074, -3.507921,...
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1
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0.82579
0.476331
0.026787
0.325715
0.000919
fff9037ac62d7d6031b44c76d5e4747c71f7e818
BH4NSSi
[ "N", "Si", "B", "S", "H", "H", "H", "H" ]
[ 7, 14, 5, 16, 1, 1, 1, 1 ]
[ [ 4.12867584, 1.76660738, 0.06176427 ], [ 2.5360199, -1.06695647, -0.02290048 ], [ -1.15445924, -0.32367474, 0.00834136 ], [ -4.13049516, 0.27849768, 0.00911115 ], [ 5.98476435, 1.82056303, 0.48120094 ], [ 3.64650058, 3.19647819...
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0.765033
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fff918bc2e01a4c5adfda3037d761c30b69d117e
BH3LiNaS
[ "B", "S", "Li", "Na", "H", "H", "H" ]
[ 5, 16, 3, 11, 1, 1, 1 ]
[ [ 4.70160307, 1.54093372, 0.28256923 ], [ 2.40583535, -0.88886378, -0.08725935 ], [ -8.84528586, 0.05115192, 0.7944927 ], [ -3.47716526, 0.36032371, -0.38640056 ], [ 5.73784507, 1.85721215, 2.23869612 ], [ 5.09109214, 2.78902079...
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null
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fffb3ee9e59703c4c21820f0f4accbc4c2fcc1e0
AlH2NSSi
[ "Si", "N", "S", "Al", "H", "H" ]
[ 14, 7, 16, 13, 1, 1 ]
[ [ 3.68479437, 0.33381818, 0.00000136 ], [ 0.62666058, 0.20654778, -0.00002547 ], [ -1.582637, -2.19276708, 0.00000436 ], [ -2.65088032, 2.10934277, 0.00000283 ], [ 4.83821115, 2.85533383, 0.00008369 ], [ 5.34273888, -1.90032561,...
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fffb7934fbfa916897364100cc14f187162aac50
AlHLiN
[ "Li", "Al", "N", "H" ]
[ 3, 13, 7, 1 ]
[ [ 4.63718016, 0.00179275, 0.00001077 ], [ -1.75284986, 0.00035243, -0.00005412 ], [ 1.39436469, -0.00170398, 0.00004242 ], [ -4.728279, 0.00176003, 0.00078446 ] ]
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fffbdb1fc7e4a5bc15c9e87691bffa3eda43cd3c
BH3N2Si
[ "B", "Si", "N", "N", "H", "H", "H" ]
[ 5, 14, 7, 7, 1, 1, 1 ]
[ [ 3.13391546, 1.98740028, 0.08852106 ], [ 1.3750589, -1.24441936, -0.16183127 ], [ -1.92999403, 0.01677205, 0.10890191 ], [ -3.91065839, 0.6672316, -0.02154211 ], [ 5.30303426, 1.98853862, 0.69369033 ], [ 2.23629768, 3.88909309,...
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fffbf7420cbcfe04914b26ecc95d02e971bde1d2
BeC2H4O2
[ "C", "C", "Be", "O", "O", "H", "H", "H", "H" ]
[ 6, 6, 4, 8, 8, 1, 1, 1, 1 ]
[ [ 4.37411211, 0.83540084, 0.02695926 ], [ 2.7462948, -1.09848233, -0.05480488 ], [ -0.39882786, -0.68882481, 0.04639644 ], [ -3.17832543, -1.19191646, 0.01788412 ], [ -2.60503249, 1.61484736, 0.07862216 ], [ 6.41236427, 0.588984...
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fffbf7848dda9a00db7e380ae2c3c12fb3a529dc
CH6OSSi
[ "C", "O", "S", "Si", "H", "H", "H", "H", "H", "H" ]
[ 6, 8, 16, 14, 1, 1, 1, 1, 1, 1 ]
[ [ 3.75313765, 1.83798957, 0.32195358 ], [ 2.91076135, -0.47852384, -0.76274147 ], [ 0.00438112, -1.40770283, 0.38365065 ], [ -3.49224771, 0.76574845, -0.11329128 ], [ 5.57015408, 2.23402874, -0.55359394 ], [ 2.44063359, 3.378857...
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fffc065577d40a64ab1f17e4bb7d9758d8755072
AlH4NOSi
[ "N", "Si", "O", "Al", "H", "H", "H", "H" ]
[ 7, 14, 8, 13, 1, 1, 1, 1 ]
[ [ 4.05218682, 1.53327898, 0.00009607 ], [ 2.02645289, -0.9922731, -0.00165093 ], [ -0.99637243, -0.30685983, 0.00650203 ], [ -4.13148941, 0.40737428, -0.00173056 ], [ 4.3632213, 2.56111972, 1.5709232 ], [ 4.35853798, 2.56479649,...
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1.07775
1.081313
1.083243
1.074727
1.079926
1.074947
1.024503
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1.030643
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1.089516
1.093602
1.076173
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1.072556
1.076642
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1.072345
0.789243
0.01724
0.272877
0.001536
fffc99294f218c0d173e2b05c0e7c6606fb14efc
AlFH3LiO
[ "Li", "Al", "O", "F", "H", "H", "H" ]
[ 3, 13, 8, 9, 1, 1, 1 ]
[ [ 3.44345788, 0.59241694, 1.9971111 ], [ -0.53399131, -1.04812023, 0.05114708 ], [ -2.9817528, 1.07284804, 0.22692943 ], [ 2.23356332, 0.57030155, -1.03895923 ], [ -0.84498038, -3.66565648, -1.35212357 ], [ 0.79932593, -1.208943...
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0.884596
0.890264
null
null
1.361611
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0.667885
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0.208968
0.000743
fffe76d58d2a8b01e6d83105e629627dccf10285
Na2OS
[ "O", "Na", "S", "Na" ]
[ 8, 11, 16, 11 ]
[ [ 0.00012072, 1.51271072, 0.00105365 ], [ 3.90236397, 0.77586982, -0.00046851 ], [ -0.00007488, -1.87262827, 0.00014664 ], [ -3.90234383, 0.77595635, -0.00046849 ] ]
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ffff13a36a4c14086035a45d825d8baa4e0e63c1
CH6SSi2
[ "C", "Si", "Si", "S", "H", "H", "H", "H", "H", "H" ]
[ 6, 14, 14, 16, 1, 1, 1, 1, 1, 1 ]
[ [ 0.29611204, 4.15589833, 0.0014321 ], [ 0.3043329, 0.62376588, -0.00310132 ], [ -3.7917198, -1.10169057, 0.00046421 ], [ 3.35646935, -1.46708671, 0.00097622 ], [ -0.72255858, 4.86857286, -1.64765999 ], [ -0.68466113, 4.86130622...
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