Datasets:
microsoft
/
msr-acc-tae25

Dataset card Data Studio Files
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AlBeH3MgSi
[ "Be", "Si", "Mg", "Al", "H", "H", "H" ]
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AlCClH3Na
[ "C", "Al", "Na", "Cl", "H", "H", "H" ]
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CH2MgN2
[ "Mg", "N", "C", "N", "H", "H" ]
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H3OPS2
[ "P", "O", "S", "S", "H", "H", "H" ]
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BH6LiN2
[ "B", "Li", "N", "N", "H", "H", "H", "H", "H", "H" ]
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1.282405
1.287137
1.29258
1.282458
1.279797
1.285159
1.274443
1.279836
1.285586
1.27472
0.915173
0.018887
0.34295
0.006184
02f566a9faaef4f1934cb4b7663ed23cae0a1a08
CHLiO2
[ "O", "Li", "C", "O", "H" ]
[ 8, 3, 6, 8, 1 ]
[ [ 2.09860259, 0.05479838, 0.00001642 ], [ 0.00002695, -2.76151813, -0.00002891 ], [ -0.0000062, 1.19327709, -0.0000187 ], [ -2.09860833, 0.05477779, 0.00001642 ], [ -0.00002278, 3.27719, -0.00009718 ] ]
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1
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[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 4 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
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0.809485
0.801688
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0.797351
0.800741
0.805497
0.797699
0.796542
0.806565
0.820098
0.805264
0.806606
null
null
1.349816
1.216864
0.813849
0.819752
0.811898
0.81388
0.816604
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0.814912
0.805516
0.553547
0.02181
0.233146
0.003814
02f591c1435cd322821ac14e935643ce67a4cc3b
C2P2
[ "C", "C", "P", "P" ]
[ 6, 6, 15, 15 ]
[ [ 1.26635451, 0.00000925, 0 ], [ -1.26635429, 0.0000123, 0 ], [ -4.21245129, -0.00000435, 0 ], [ 4.21245121, -0.000004, 0 ] ]
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1
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4
1
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ] ]
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ] ]
0.075879
0.047081
0.055345
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0.644011
0.643363
0.642904
0.637513
0.642828
0.634963
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0.629433
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0.629685
0.658862
0.661153
0.658688
0.65863
0.654258
0.657532
1.014545
0.8685
0.644145
0.640998
0.64303
0.643961
0.6359
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0.644142
0.640995
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0.643958
0.635897
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0.617906
0.632356
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0.645956
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0.645015
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0.618209
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0.639403
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0.629918
0.630343
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0.624277
0.368848
0.034978
0.228175
0.004738
02f7410190cb2d6b7972b11c638570b4b5967bef
Al2CH3Li
[ "Li", "Al", "C", "Al", "H", "H", "H" ]
[ 3, 13, 6, 13, 1, 1, 1 ]
[ [ 0.00126635, 4.48404438, 0.0552931 ], [ 2.71214007, 0.07819492, 0.038763 ], [ -0.00030547, -2.51575638, -0.0133778 ], [ -2.7122855, 0.07892856, 0.03877791 ], [ -0.00054893, -4.05545828, 1.3484775 ], [ -0.00077794, -3.32846967, ...
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[ [ 0, 1 ], [ 0, 3 ], [ 0, 6 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 4 ], [ 2, 5 ] ]
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.037287
0.015933
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0.696148
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0.696237
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0.68756
0.682132
0.684821
0.685537
0.681795
0.668081
0.716946
0.728944
0.717285
0.716936
null
null
1.209006
0.961878
0.70726
0.711292
0.706825
0.707233
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0.700236
0.695265
0.503619
0.015463
0.184607
0.002211
02f76daadc4742412afa470dd6a9593626e6eb77
AlBeCH3O
[ "Be", "C", "Al", "O", "H", "H", "H" ]
[ 4, 6, 13, 8, 1, 1, 1 ]
[ [ 4.66624528, 1.32221744, 0.00001132 ], [ 2.6273397, -1.08416667, -0.00001333 ], [ -0.91297083, -0.24479575, 0.00001502 ], [ -3.82647022, 0.56308939, -0.00001317 ], [ 6.26733208, 3.24681074, -0.00005291 ], [ 2.94692386, -2.27219...
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1
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[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 1, 5 ], [ 1, 6 ], [ 2, 3 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.129456
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0.879488
0.875485
0.874139
0.879508
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0.874245
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0.865652
0.847318
0.885482
0.887381
0.88018
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0.884812
0.879746
1.413744
1.270637
0.875176
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0.873287
0.875106
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0.885842
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0.886826
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0.888367
0.88696
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0.885578
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0.860894
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0.884914
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0.87652
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0.852831
0.865777
0.882571
0.856
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0.891598
0.887266
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0.877976
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0.873239
0.877951
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0.87346
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0.873251
0.872669
0.877532
0.874796
0.873064
0.63141
0.02216
0.219835
0.003347
02f7baf41bba5c33a4486a1df34e893ce4b9624c
FH5OP2Si
[ "O", "P", "Si", "F", "P", "H", "H", "H", "H", "H" ]
[ 8, 15, 14, 9, 15, 1, 1, 1, 1, 1 ]
[ [ 3.6167194, 2.45593446, 0.40352801 ], [ 3.30338103, -0.58339522, -0.46279789 ], [ -0.78043382, -0.97914823, 0.83300485 ], [ -1.82076046, -3.60145409, -0.323537 ], [ -3.44274239, 2.15841073, -0.28806674 ], [ 5.2733371, 2.7287758...
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1
10
5
1
[ [ 0, 1 ], [ 0, 5 ], [ 1, 2 ], [ 1, 6 ], [ 2, 3 ], [ 2, 4 ], [ 2, 7 ], [ 4, 8 ], [ 4, 9 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 2, 4 ] ]
0.138457
0.011446
0.018991
1.212243
1.18636
1.207625
1.212099
1.179963
1.207046
1.193586
1.167703
1.188968
1.193442
1.161306
1.188389
1.12716
1.227475
1.205373
1.220856
1.2272
1.200699
1.219774
1.965037
1.518863
1.215428
1.182906
1.211108
1.215301
1.179583
1.211246
1.21528
1.182757
1.21096
1.215152
1.179435
1.211098
1.186612
1.201568
1.212423
1.182035
1.207055
1.212326
1.180762
1.207136
1.209491
1.179103
1.204122
1.209393
1.177829
1.204203
1.213976
1.134397
1.184395
1.213355
1.137922
1.184698
1.204708
1.12513
1.175127
1.204087
1.128655
1.175431
1.209185
1.220646
1.208907
1.217789
1.220309
1.200183
1.216356
1.205409
1.132605
1.180258
1.204726
1.135997
1.180402
1.245179
1.21877
1.241918
1.244799
1.218055
1.241744
1.229671
1.200638
1.225299
1.22947
1.196747
1.224834
1.215614
1.189206
1.212354
1.215235
1.188491
1.21218
0.842536
0.02294
0.342462
0.001246
02f807fb8c0f614d05756b1397b7ad5be49f597f
H4MgOSSi
[ "O", "S", "Si", "Mg", "H", "H", "H", "H" ]
[ 8, 16, 14, 12, 1, 1, 1, 1 ]
[ [ 1.2545616, 2.33468211, 0.06160336 ], [ -1.68390148, 1.82941453, 0.05673613 ], [ -1.53204667, -2.53995587, 0.01328775 ], [ 3.29281268, -0.79324126, -0.03278631 ], [ -2.35212102, 2.04997778, -2.41624355 ], [ -3.27896296, -3.1203...
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1
8
4
1
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 2, 5 ], [ 2, 6 ], [ 3, 7 ] ]
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 2, 3 ] ]
0.135712
0.015464
0.022822
0.790826
0.774968
0.787689
0.790646
0.766234
0.786786
0.776351
0.760493
0.773214
0.776171
0.751759
0.772311
0.728884
0.810414
0.795567
0.805479
0.810201
0.788937
0.804368
1.235366
1.115009
0.786105
0.768416
0.784195
0.785953
0.761609
0.783674
0.786004
0.768315
0.784095
0.785852
0.761508
0.783573
0.782803
0.78902
0.806412
0.78768
0.803081
0.806249
0.78318
0.802614
0.804366
0.785633
0.801035
0.804202
0.781133
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0.798441
0.746099
0.776186
0.79812
0.744281
0.776037
0.790547
0.738204
0.768291
0.790226
0.736387
0.768143
0.794496
0.794072
0.78762
0.792428
0.7938
0.777334
0.791027
0.793717
0.745267
0.774571
0.793357
0.742605
0.774203
0.822877
0.804314
0.82027
0.8227
0.798988
0.819747
0.804277
0.785685
0.801193
0.804105
0.779046
0.800381
0.796389
0.777826
0.793782
0.796212
0.772501
0.793259
0.545398
0.018149
0.231689
-0.000739
02f86eef3c95d1f16234cc4cf8d29bbf7f48ea94
H3P3S
[ "P", "S", "P", "P", "H", "H", "H" ]
[ 15, 16, 15, 15, 1, 1, 1 ]
[ [ 3.1521905, 1.69513615, 0.41753873 ], [ -0.87951415, 0.30360789, -1.51853638 ], [ -4.00745202, 0.15150642, 0.81288516 ], [ 1.76475322, -2.21956224, 0.32000694 ], [ 1.82581201, 2.16993257, 2.69856666 ], [ -4.90222974, 2.4769701,...
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1
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4
1
[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 2, 5 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ] ]
0.036293
0.04546
0.049132
0.67158
0.648499
0.670606
0.671589
0.640592
0.67012
0.651288
0.628206
0.650314
0.651296
0.620299
0.649827
0.598287
0.694496
0.67392
0.691251
0.694395
0.66768
0.690476
1.16917
0.862572
0.669398
0.637094
0.665517
0.669357
0.63198
0.665523
0.669363
0.637059
0.665482
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0.631945
0.665488
0.635087
0.658117
0.6721
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0.669847
0.672154
0.6405
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0.669266
0.641004
0.667013
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0.637666
0.667228
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0.593646
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0.666125
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0.65272
0.345316
0.032125
0.27642
0.001912
02fa321936f84be9f409b6ae9488a7c2dc7d82bd
BH3N2Si
[ "B", "N", "Si", "N", "H", "H", "H" ]
[ 5, 7, 14, 7, 1, 1, 1 ]
[ [ 2.60955246, 0.00002243, 0.59316741 ], [ 0.87963475, 1.73336855, -0.53442618 ], [ -1.83162053, 0.00000192, 0.19752423 ], [ 0.87966232, -1.73338965, -0.53441052 ], [ 4.56516436, 0.00004519, 1.65701307 ], [ -3.95202856, -0.000029...
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1
7
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1
[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 2, 5 ], [ 2, 6 ] ]
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 2, 3 ] ]
0.075454
0.02534
0.030821
0.928926
0.918201
0.926041
0.928822
0.914716
0.925887
0.919895
0.909169
0.91701
0.919791
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0.879579
0.93876
0.925891
0.934501
0.938596
0.921849
0.933761
1.411157
1.378072
0.927828
0.917501
0.927419
0.927659
0.915527
0.92753
0.927807
0.91748
0.927398
0.927638
0.915506
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0.908092
0.923974
0.931309
0.918968
0.927754
0.931244
0.91791
0.927797
0.930029
0.917688
0.926474
0.929964
0.91663
0.926516
0.937275
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0.918316
0.940546
0.894653
0.921905
0.932573
0.885777
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0.935844
0.889951
0.917203
0.926546
0.930406
0.92944
0.929552
0.930176
0.92393
0.928871
0.9255
0.884863
0.910005
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0.888325
0.913381
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0.922592
0.934611
0.936558
0.921884
0.934411
0.932503
0.920564
0.930029
0.93244
0.917787
0.929747
0.922553
0.908421
0.92044
0.922386
0.907713
0.92024
0.602595
0.028462
0.292408
0.00308
02faa701e8f1879166756eef6851a73dae5e2339
BFHLiS
[ "F", "S", "Li", "B", "H" ]
[ 9, 16, 3, 5, 1 ]
[ [ 2.91788307, 0.01572631, 0.00121991 ], [ -2.20981321, -0.03130114, 0.00048807 ], [ 0.94298376, -2.85575668, -0.00232556 ], [ 0.67568325, 1.54179079, -0.00155033 ], [ 1.15338048, 3.73471624, -0.00535487 ] ]
0
1
5
4
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[ [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 3, 4 ] ]
[ [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.168261
0.013278
0.020473
0.685937
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0.684031
0.685925
0.686054
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0.67754
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0.679562
0.676932
0.670166
0.697316
0.709257
0.696903
0.697255
null
null
0.821001
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0.705147
0.69513
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0.686953
0.531132
0.014089
0.142956
0.003659
02fc5ad4748232a14025165f99c9f3ae2ce8d60f
HLiOSSi
[ "Li", "Si", "S", "O", "H" ]
[ 3, 14, 16, 8, 1 ]
[ [ 2.10717541, 3.21329817, 0.00001959 ], [ -3.30073587, -0.20108647, 0.00002712 ], [ 2.68311115, -0.82453598, 0.00001261 ], [ -0.33351851, 0.7830644, -0.00006398 ], [ -2.86709049, -3.05772803, -0.00027409 ] ]
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null
null
0.960874
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0.338839
0.01671
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0.002166
02fc93a0a5682a8fb2d8d29888ea8349e0519619
BeCH6Si2
[ "Be", "Si", "C", "Si", "H", "H", "H", "H", "H", "H" ]
[ 4, 14, 6, 14, 1, 1, 1, 1, 1, 1 ]
[ [ 0.95154111, 3.90589629, 1.21414487 ], [ 1.29776218, 0.49053601, -1.03616711 ], [ 3.21851961, -1.99177935, 0.79809796 ], [ -2.94768932, -0.53132343, 0.14891695 ], [ 5.23079552, -1.5547694, 0.75761589 ], [ 2.95246157, -3.8006029...
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0.016651
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1.122622
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1.130114
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1.100828
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1.106035
1.098481
1.103729
1.101922
1.097249
1.100842
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1.095788
1.100495
0.824587
0.020711
0.258296
0.002054
02fdb006c9887408c52b83c9030183e019b3d73a
C2N2O
[ "N", "C", "O", "C", "N" ]
[ 7, 6, 8, 6, 7 ]
[ [ 4.08250728, 0.86334083, 0.00056317 ], [ 2.13314569, -0.09731677, -0.00123489 ], [ 0, -1.36563616, 0.00016597 ], [ -2.13314672, -0.09731944, 0.0007216 ], [ -4.08250671, 0.86334206, -0.00031288 ] ]
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1
5
5
1
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ] ]
0.239976
0.032023
0.041906
0.911091
0.923482
0.910144
0.910739
0.911949
0.90919
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0.903806
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0.916109
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0.905639
0.905396
1.597905
1.538069
0.91538
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0.91597
0.915
0.917628
0.915627
0.915363
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0.9068
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0.931679
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0.904561
0.886464
0.894224
0.904417
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0.897142
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0.921689
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0.907766
0.905527
0.523163
0.037897
0.343277
0.005665
02fef133d73ef64d2b2fa0ff500574cf2952affc
Al3H4Li
[ "Li", "Al", "Al", "Al", "H", "H", "H", "H" ]
[ 3, 13, 13, 13, 1, 1, 1, 1 ]
[ [ 0.39846663, 3.27709639, 0.00134825 ], [ 4.51634815, 0.45540143, -0.00025152 ], [ -0.2941289, -1.82633029, 0.00058191 ], [ -4.23673205, 0.40683024, -0.0005198 ], [ -1.53513153, 0.94289171, -1.99895814 ], [ 6.47651583, -1.879531...
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1
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1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 5 ], [ 2, 3 ], [ 3, 4 ], [ 3, 6 ], [ 3, 7 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 2, 3 ] ]
0.049485
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0.609381
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0.59337
0.592971
0.591204
0.574531
0.647444
0.654899
0.647264
0.647362
null
null
1.244588
0.903487
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0.436232
0.012639
0.165418
-0.000039
02ff3a061a26debc899051d4afbaf829a1603e44
H4NPSSi
[ "N", "P", "Si", "S", "H", "H", "H", "H" ]
[ 7, 15, 14, 16, 1, 1, 1, 1 ]
[ [ 2.5169992, 2.51682236, 0.03265818 ], [ 3.20258337, -0.39589829, -0.02267689 ], [ -0.88445033, -2.0209445, 0.01817343 ], [ -3.44211544, 1.08048405, -0.01339961 ], [ 4.07713801, 3.64762781, 0.0318076 ], [ -1.16355243, -3.6932963...
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4
1
[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 2, 5 ], [ 2, 6 ], [ 3, 7 ] ]
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0.063644
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0.905024
0.891283
0.873742
0.888235
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0.901261
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1.47101
1.182964
0.902155
0.882134
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0.899678
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0.88572
0.902616
0.583965
0.024584
0.292378
0.001407
02ff73b47cb76f106223715785f203bd3745d714
CH2P2S
[ "C", "S", "P", "P", "H", "H" ]
[ 6, 16, 15, 15, 1, 1 ]
[ [ 5.11788346, 1.09844773, 0.01307025 ], [ 3.0194551, -1.06617184, -0.00260431 ], [ -0.88384, 0.78437466, -0.00908354 ], [ -4.36406965, -0.31673125, 0.00644754 ], [ 4.46621506, 3.06957803, 0.01606707 ], [ 0.09278044, 3.30223565, ...
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1
6
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 2, 5 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.035969
0.04676
0.051531
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0.620912
0.621941
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0.624107
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1.066446
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0.61535
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0.551995
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0.328416
0.031335
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0.002507
03008c6ad2589d94e95cc04bc0a8707b955ef5e1
H6LiNSi2
[ "N", "Si", "Li", "Si", "H", "H", "H", "H", "H", "H" ]
[ 7, 14, 3, 14, 1, 1, 1, 1, 1, 1 ]
[ [ 3.1531837, 1.24333289, 0.28487664 ], [ 1.12862451, -1.56988991, -0.12831496 ], [ 0.31827523, 3.53830083, -0.62161843 ], [ -2.93903542, 0.24861145, 0.08999881 ], [ 4.83955551, 1.09446641, -0.61139103 ], [ 3.57821693, 1.52859999...
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1
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1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 1, 6 ], [ 1, 7 ], [ 2, 3 ], [ 3, 8 ], [ 3, 9 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.119337
0.008459
0.01352
1.118545
1.113227
1.114852
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1.098135
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1.092753
1.097778
1.041227
1.125916
1.128322
1.120683
1.125767
null
null
1.683623
1.388009
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1.110051
1.113147
0.808713
0.015062
0.290242
0.001929
0301076502e8a67592d85c34dfa78f58e3355db6
AlCH3MgO
[ "C", "Al", "Mg", "O", "H", "H", "H" ]
[ 6, 13, 12, 8, 1, 1, 1 ]
[ [ 1.57846543, 1.47865636, 0.05876769 ], [ 4.24059332, -0.56042718, -0.01259411 ], [ -2.07909462, 0.35241665, -0.04497907 ], [ -5.29661136, -0.66228673, 0.08571208 ], [ 1.79256727, 3.51957321, -0.11408678 ], [ 6.23685402, -2.7546...
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1
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4
1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 4 ], [ 1, 5 ], [ 2, 3 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 2, 3 ] ]
0.077421
0.017836
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0.771953
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0.773278
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0.768121
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0.737005
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0.783915
1.184367
1.100885
0.776018
0.771573
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0.777191
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0.779881
0.777819
0.54222
0.021017
0.225304
-0.000201
0301a12613c04154a14030235c9388cb8cbe0fc9
BFH2O3
[ "O", "O", "B", "O", "F", "H", "H" ]
[ 8, 8, 5, 8, 9, 1, 1 ]
[ [ 3.56805454, 0.1765271, 0.00071251 ], [ 1.19061383, 1.52709065, -0.00071629 ], [ -0.93393885, 0.05022884, 0.00005287 ], [ -3.2542552, 1.10915052, 0.0002679 ], [ -0.71576, -2.4681523, -0.00006813 ], [ 3.06390569, -1.58765296, ...
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1
7
5
1
[ [ 0, 1 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ], [ 2, 4 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 2, 4 ] ]
0.154525
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1.071889
1.083769
1.067261
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1.075464
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1.568486
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1.094077
1.085706
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1.080556
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1.075385
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0.314583
0.003677
0302c9c85abc1ff5d73a0e23e3ef8f01361c4aed
CFH3Li2Si
[ "Li", "Si", "Li", "F", "C", "H", "H", "H" ]
[ 3, 14, 3, 9, 6, 1, 1, 1 ]
[ [ 3.87438074, 0.62770182, 1.929373 ], [ 0.18923225, 1.34281057, -0.73087922 ], [ -1.66111711, -2.9409647, 0.00185142 ], [ -2.74363805, 0.09494912, 0.6510452 ], [ 2.06362774, -1.67481706, -0.53085711 ], [ 1.07286286, 2.33958239, ...
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null
null
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0.95331
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0.692506
0.017753
0.244916
0.005245
0302cc6dc07c9e538455383ca7eeb6ae33749050
H4N2NaP
[ "N", "P", "N", "Na", "H", "H", "H", "H" ]
[ 7, 15, 7, 11, 1, 1, 1, 1 ]
[ [ 3.57871077, 0.58389889, 1.09952039 ], [ 1.08842797, 0.33276924, -1.00100851 ], [ -0.65611119, -2.43599536, 0.22475822 ], [ -3.62188078, 0.87307728, 0.35505241 ], [ 5.3337043, 0.35032537, 0.39210954 ], [ 3.54574472, 1.95736706,...
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1.467841
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0.875572
0.878613
0.523408
0.021454
0.326254
0.001327
030366ab30f7acf959c99f34a890f865852f0389
AlH5MgSSi
[ "Mg", "Si", "Al", "S", "H", "H", "H", "H", "H" ]
[ 12, 14, 13, 16, 1, 1, 1, 1, 1 ]
[ [ 5.44811403, 1.7356789, 0.40035468 ], [ 2.22892591, -1.67512951, -0.90271476 ], [ -1.86922393, -1.32256458, 1.11907453 ], [ -4.57475986, 1.38695803, -0.5241176 ], [ 7.55198294, 3.99264024, 1.30176035 ], [ 1.85092936, -1.5759094...
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[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.121666
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0.847655
0.639138
0.012079
0.191593
-0.002545
0303c796fc0e77a0beb9ae65c117f03f523ccc1c
AlCHLiN
[ "C", "Li", "Al", "N", "H" ]
[ 6, 3, 13, 7, 1 ]
[ [ 3.4812172, 0.78333483, 0.00013433 ], [ 1.75045205, -3.0389732, -0.0000115 ], [ -2.60422241, 0.18306665, 0.0000345 ], [ 1.26579276, 0.72103554, -0.00017401 ], [ -1.50308476, -3.09052206, -0.00002522 ] ]
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null
null
1.099253
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0.187064
0.002947
0303f07b1d292e7a12c917cf822b5dfc96475e36
BH3NOPSi
[ "B", "N", "Si", "O", "P", "H", "H", "H" ]
[ 5, 7, 14, 8, 15, 1, 1, 1 ]
[ [ 5.39651902, 1.05492529, 0.49902456 ], [ 3.29087499, 0.17696699, -0.10952467 ], [ 0.39770907, -0.9531181, -0.8060234 ], [ -1.60203689, -1.33593692, 1.57832404 ], [ -3.04574342, 1.14650958, -0.10885654 ], [ 7.36476366, 1.8727084...
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[ [ 0, 1 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ], [ 2, 4 ], [ 2, 6 ], [ 3, 4 ], [ 4, 7 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 2, 4 ], [ 3, 4 ] ]
0.132718
0.018991
0.025766
1.127949
1.109725
1.125002
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1.102259
1.124476
1.114218
1.095994
1.11127
1.114037
1.088527
1.110745
1.062103
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1.121373
1.136501
1.140269
1.114562
1.135372
1.778987
1.610435
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1.133081
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1.134609
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1.127824
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1.134406
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1.12188
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1.065846
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1.133263
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1.110483
1.132762
1.124046
1.103383
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1.123759
1.100823
1.121778
0.771276
0.028812
0.318103
0.004076
0303f105755b5610f422c24840878db2e4ac7ac6
BeH3NOS
[ "Be", "N", "S", "O", "H", "H", "H" ]
[ 4, 7, 16, 8, 1, 1, 1 ]
[ [ 3.17907775, 1.4610664, 0.57852821 ], [ 2.0245471, -0.50768768, -1.16767468 ], [ -0.52101007, -0.84530307, 0.64328164 ], [ -2.7040898, 1.18893121, -0.43019207 ], [ 4.52354347, 3.1510093, 1.85549018 ], [ 2.14046719, -1.52847293,...
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0.003911
03045cdc025cd1102ed0e2791547821ac586bfa6
BeH3N2Na
[ "Be", "Na", "N", "N", "H", "H", "H" ]
[ 4, 11, 7, 7, 1, 1, 1 ]
[ [ 0.09203401, 0.63935193, 0.00095516 ], [ 4.97122148, -0.25310043, -0.00013694 ], [ -2.74662297, 1.05798294, -0.00027412 ], [ -4.58831647, -0.95356184, -0.00010367 ], [ -3.67622179, 2.71941316, -0.00132609 ], [ -4.31692811, -2.0...
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1
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1
[ [ 0, 1 ], [ 0, 2 ], [ 2, 3 ], [ 2, 4 ], [ 3, 5 ], [ 3, 6 ] ]
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0.074484
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0.705262
0.426793
0.017729
0.250804
0.003495
03046eaed249541f1b48de5f61e2be5be88b4dac
BeH4NNaSi
[ "N", "Na", "Be", "Si", "H", "H", "H", "H" ]
[ 7, 11, 4, 14, 1, 1, 1, 1 ]
[ [ 2.74360264, 2.17639976, 0.00026797 ], [ 2.66201747, -1.99625765, -0.00004069 ], [ 0.03611724, 2.24935763, -0.00010581 ], [ -3.29196802, -0.16943602, 0.00002658 ], [ 4.37735775, 3.13811579, -0.00167682 ], [ -4.98243945, -0.2094...
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0.121849
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1.248396
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0.586233
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0.002078
030528b433a0003bd5e5d2249f409e407f1765a4
AlH2NaOSi
[ "O", "Al", "Na", "Si", "H", "H" ]
[ 8, 13, 11, 14, 1, 1 ]
[ [ 0.51613955, 0.58253851, 0 ], [ 3.76884541, 0.79057415, 0 ], [ -3.49023185, 1.95320759, 0 ], [ -1.07694492, -2.42725324, -0.0000017 ], [ 0.2105653, -3.79297059, -2.16017776 ], [ 0.21051787, -3.79293615, 2.16022504 ] ]
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0.68229
0.686977
0.6618
0.65841
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0.661647
0.655191
0.660099
0.664009
0.659851
0.663434
0.663788
0.658385
0.663072
0.471338
0.013596
0.177537
-0.00071
0305c7ee7d9428f82d19f7a06e9a69eddb94d23b
AlBHLiS
[ "Li", "B", "S", "Al", "H" ]
[ 3, 5, 16, 13, 1 ]
[ [ 3.3047002, 3.53982892, 0.00015866 ], [ -0.51496251, 2.33141384, -0.00004352 ], [ -2.41391242, -0.25154606, 0.00000995 ], [ 2.15992106, -1.41168994, -0.00008709 ], [ 1.3726371, -4.33674841, 0.00138662 ] ]
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null
null
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0.48661
0.348005
0.01666
0.124325
0.002122
030791621a8d9601c5e38dedb78be338e4582cf8
H2LiNaOSi
[ "O", "Li", "Na", "Si", "H", "H" ]
[ 8, 3, 11, 14, 1, 1 ]
[ [ 0.44820421, 1.42688525, 0.03372062 ], [ -2.16818021, 3.46972637, -0.02891445 ], [ -2.89596779, -1.41136056, 0.00171574 ], [ 2.66313994, -0.62636666, -0.00930841 ], [ -5.03352121, 1.8691082, -0.0702464 ], [ 5.14676755, 0.913267...
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0.602625
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0.589844
0.624658
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0.622482
0.624627
null
null
1.189011
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0.427399
0.011783
0.178971
0.00136
0307cbf8cdaea768bdb51219c9981d8eb41e82d6
CH3MgNaS
[ "Mg", "Na", "C", "S", "H", "H", "H" ]
[ 12, 11, 6, 16, 1, 1, 1 ]
[ [ 1.72748378, 2.82094338, 0.10733973 ], [ -4.43703939, -0.01638137, 0.3026107 ], [ -0.39212097, -0.03881516, -1.31117627 ], [ 1.95177991, -2.12941782, 0.17517717 ], [ 2.94334803, 5.42425486, 1.58087274 ], [ -0.90648658, -0.85595...
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[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 2, 3 ] ]
0.062403
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0.642507
0.923309
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0.640855
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0.639179
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0.601189
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0.632546
0.602012
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0.633071
0.639068
0.632691
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0.632402
0.634802
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0.605678
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0.632378
0.636715
0.421392
0.01701
0.195454
0.000648
03084e7c2864eaab2aa3e42f265e032da5fa1f08
H3N2PS
[ "N", "P", "N", "S", "H", "H", "H" ]
[ 7, 15, 7, 16, 1, 1, 1 ]
[ [ 3.27634312, 0.96799616, 0.94706847 ], [ 1.19821122, -0.43858345, -1.02663485 ], [ -0.83540491, -2.07606233, 0.91783905 ], [ -2.45360657, 0.85313308, 0.00968228 ], [ 4.7854542, 1.78462141, 0.11479027 ], [ 2.64339964, 1.97052763...
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1
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4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 6 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.114482
0.02454
0.034866
0.8394
0.812377
0.834214
0.839418
0.810634
0.834454
0.827248
0.800225
0.822062
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0.798482
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0.767886
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0.844092
0.819398
0.839416
1.399132
1.223529
0.839938
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0.808022
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0.80155
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0.838318
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0.814337
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0.756664
0.805006
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0.764069
0.809046
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0.853088
0.82603
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0.848035
0.818873
0.843331
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0.805832
0.829834
0.834223
0.807165
0.829909
0.470517
0.02888
0.328928
0.002784
03086a638572d050d479a118c07de4c80913a2da
BeCFH3Mg
[ "F", "Be", "C", "Mg", "H", "H", "H" ]
[ 9, 4, 6, 12, 1, 1, 1 ]
[ [ 4.55069925, 0.72383874, 0.00002072 ], [ 2.20857778, -0.45924573, -0.00012376 ], [ -0.63108773, -1.74421523, -0.00000458 ], [ -3.77672877, 0.61707471, -0.00001888 ], [ -0.86108746, -2.9554896, 1.66761468 ], [ -0.86156194, -2.95...
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1
7
4
1
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 2, 4 ], [ 2, 5 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.155883
0.009588
0.016753
0.854808
0.854303
0.846681
0.855003
0.84847
0.846852
0.8474
0.846896
0.839273
0.847596
0.841063
0.839444
0.815222
0.859589
0.862407
0.852353
0.859652
0.858309
0.852361
0.959756
0.999337
0.848318
0.844906
0.841932
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0.841349
0.842345
0.848241
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0.841855
0.848228
0.841271
0.842267
0.865529
0.854938
0.86588
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0.85847
0.865902
0.861003
0.858608
0.864798
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0.857389
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0.832704
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0.861965
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0.851019
0.848581
0.660736
0.014194
0.172345
0.003014
03088fb875208171c8be23a0a5108565def26431
B2CH6N2
[ "B", "N", "C", "B", "N", "H", "H", "H", "H", "H", "H" ]
[ 5, 7, 6, 5, 7, 1, 1, 1, 1, 1, 1 ]
[ [ 3.5941815, 1.49304677, 0.00073315 ], [ 1.31803538, 0.17914719, -0.00149689 ], [ 0.43783403, -2.5319198, 0.00037831 ], [ -1.29793089, -0.20778054, -0.00025991 ], [ -3.62126308, 0.98864202, 0.00039802 ], [ 5.55046866, 0.36954116...
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1
11
5
1
[ [ 0, 1 ], [ 0, 5 ], [ 0, 6 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 7 ], [ 2, 8 ], [ 3, 4 ], [ 4, 9 ], [ 4, 10 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 3, 4 ] ]
0.190356
0.010819
0.016846
1.661157
1.67168
1.656753
1.660963
1.668089
1.656454
1.649422
1.659945
1.645018
1.649228
1.656354
1.644719
1.589624
1.657725
1.677975
1.653551
1.657488
1.673917
1.652695
2.221346
2.270606
1.656348
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1.656272
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1.656289
1.656208
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1.656132
1.65596
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1.675522
1.664193
1.658469
1.669554
1.653353
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1.667934
1.653163
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1.656345
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1.628456
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1.632859
1.634396
1.653691
1.623559
1.625896
1.657
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1.642527
1.65995
1.68909
1.657998
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1.683711
1.657326
1.639243
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1.617472
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1.665866
1.676945
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1.676026
1.661866
1.656679
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1.652991
1.652179
1.663259
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1.652026
1.66234
1.648179
1.217821
0.027523
0.388413
0.008771
0308a04ff13db16e5ab09d9b52e6396ca22e5589
H2NPSSi
[ "P", "Si", "S", "N", "H", "H" ]
[ 15, 14, 16, 7, 1, 1 ]
[ [ 3.77713697, 1.28675264, 0.11542133 ], [ 1.05611394, -2.17225529, -0.01146165 ], [ -4.17728366, 0.77668001, -0.00059901 ], [ -1.53367864, -0.46675961, 0.00800988 ], [ 2.74351603, 2.54791058, -2.00913958 ], [ 5.68419925, 0.05319...
0
1
6
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 3 ], [ 2, 3 ] ]
[ [ 0, 1 ], [ 1, 3 ], [ 2, 3 ] ]
0.007982
0.043633
0.049441
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0.641156
0.65431
1.080943
0.897139
0.63758
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0.624
0.338678
0.031115
0.259553
0.001939
0309d94e41e57b38e90f1acc3c3f8390ac9284a8
AlH5MgNP
[ "N", "Al", "P", "Mg", "H", "H", "H", "H", "H" ]
[ 7, 13, 15, 12, 1, 1, 1, 1, 1 ]
[ [ 4.92832635, 0.27973577, 0.01369174 ], [ 1.6594065, -0.47327845, -0.00865569 ], [ -2.06718596, 2.18709666, -0.07124178 ], [ -2.52689067, -2.39043229, -0.00213232 ], [ 6.3022868, -0.78812061, 0.783611 ], [ 5.69289694, 1.75616742...
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1
9
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 1, 6 ], [ 1, 7 ], [ 2, 3 ], [ 2, 8 ], [ 3, 6 ], [ 3, 7 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.06406
0.01431
0.021188
0.895661
0.881969
0.890839
0.895628
0.882157
0.890891
0.87993
0.866239
0.875108
0.879897
0.866426
0.87516
0.812421
0.919733
0.912202
0.914982
0.919605
0.91157
0.914378
1.378642
1.289797
0.890038
0.875133
0.887441
0.889959
0.876206
0.887596
0.889911
0.875006
0.887314
0.889832
0.876079
0.887469
0.889964
0.889997
0.904558
0.891099
0.899764
0.904552
0.89287
0.900079
0.902269
0.88881
0.897474
0.902262
0.89058
0.89779
0.903431
0.850132
0.876863
0.905025
0.855959
0.879175
0.893669
0.84037
0.867101
0.895263
0.846198
0.869414
0.89494
0.894645
0.894317
0.892419
0.894513
0.892766
0.891833
0.892347
0.84571
0.869997
0.892178
0.851435
0.872211
0.933214
0.918016
0.9293
0.933034
0.920643
0.929415
0.906303
0.891952
0.901773
0.906277
0.893035
0.901915
0.898563
0.883365
0.894649
0.898383
0.885992
0.894764
0.604902
0.01897
0.271444
-0.000376
0309ea865126df3bfea180e4b820c8010123fa1e
Al2CH4Mg
[ "Al", "Al", "Mg", "C", "H", "H", "H", "H" ]
[ 13, 13, 12, 6, 1, 1, 1, 1 ]
[ [ 4.95203834, 0.1988532, 0.00013034 ], [ 0.11049298, -0.04109247, -0.0001507 ], [ -4.71009774, 0.95520359, 0.00033388 ], [ -2.68508469, -2.18803818, -0.00053871 ], [ 6.43956987, 2.81208944, -0.00429567 ], [ 6.64387557, -2.282398...
0
1
8
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 1, 6 ], [ 2, 3 ], [ 2, 6 ], [ 3, 7 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.031977
0.025775
0.027894
0.711999
0.709644
0.709496
0.711948
0.707329
0.709008
0.700278
0.697923
0.697776
0.700227
0.695609
0.697287
0.675199
0.744063
0.742418
0.74164
0.743902
0.738783
0.740228
1.141447
1.03751
0.70414
0.704126
0.704227
0.704061
0.702309
0.703728
0.704054
0.70404
0.704142
0.703975
0.702223
0.703642
0.725681
0.725474
0.735493
0.733671
0.73303
0.735457
0.73266
0.732927
0.733789
0.731967
0.731326
0.733753
0.730956
0.731223
0.727752
0.700248
0.710083
0.727972
0.700601
0.710379
0.720204
0.6927
0.702535
0.720424
0.693053
0.702831
0.723865
0.70603
0.714496
0.706686
0.705932
0.710175
0.705491
0.722298
0.697975
0.707578
0.722509
0.698382
0.707903
0.743391
0.738284
0.741099
0.743259
0.737939
0.741018
0.717972
0.714434
0.715416
0.717948
0.71335
0.715248
0.71582
0.710712
0.713528
0.715687
0.710368
0.713447
0.509426
0.02022
0.195236
-0.001017
030a2d859950e85054b1614eb191a64d6a3937e1
C3H4Si
[ "C", "C", "Si", "C", "H", "H", "H", "H" ]
[ 6, 6, 14, 6, 1, 1, 1, 1 ]
[ [ 4.44040848, 0.16852307, 0.00004175 ], [ 1.98847312, 0.49228926, -0.00007479 ], [ -1.07854849, -0.66535351, -0.00002242 ], [ -4.00659246, 0.68887962, 0.00003133 ], [ 5.35973577, -1.66561511, 0.00025427 ], [ 5.68653529, 1.804543...
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1
8
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ], [ 3, 6 ], [ 3, 7 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.053262
0.021528
0.026907
1.166375
1.166046
1.164223
1.166263
1.163096
1.163869
1.155668
1.155339
1.153516
1.155556
1.152389
1.153162
1.136
1.176239
1.185042
1.17371
1.176036
1.181238
1.172942
1.702475
1.471216
1.159361
1.161807
1.159086
1.159207
1.1595
1.158927
1.159294
1.161741
1.159019
1.15914
1.159433
1.15886
1.169218
1.176163
1.176393
1.176976
1.174082
1.176324
1.175182
1.173904
1.174784
1.175367
1.172473
1.174715
1.173572
1.172295
1.168032
1.139512
1.149458
1.167936
1.140327
1.149587
1.162718
1.134198
1.144144
1.162621
1.135013
1.144273
1.166791
1.159704
1.171928
1.159267
1.159509
1.166787
1.158548
1.150073
1.123728
1.134467
1.149948
1.124681
1.134537
1.167957
1.168169
1.166484
1.16778
1.167276
1.166131
1.152653
1.154114
1.151022
1.152577
1.151724
1.150657
1.151901
1.152114
1.150429
1.151725
1.151221
1.150076
0.831071
0.031256
0.299303
0.005162
030b0cf00884becbe4023091ac78382f6743f3cf
BH4PSi
[ "Si", "B", "P", "H", "H", "H", "H" ]
[ 14, 5, 15, 1, 1, 1, 1 ]
[ [ 3.50641777, 0.00605659, 0.00024361 ], [ -0.24864777, 0.0706511, -0.00249809 ], [ -3.45750445, 0.04181811, 0.00037751 ], [ 4.4760273, -1.3705223, 2.23753577 ], [ 4.48766335, -1.22962432, -2.31283659 ], [ 4.42299381, 2.65046364,...
0
1
7
3
1
[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 2, 6 ] ]
[ [ 0, 1 ], [ 1, 2 ] ]
0.119627
0.015701
0.018425
0.777111
0.773659
0.7766
0.777021
0.770079
0.775977
0.767029
0.763577
0.766517
0.766939
0.759997
0.765895
0.727553
0.793854
0.795274
0.790392
0.793664
0.790945
0.789393
1.106617
0.959623
0.77528
0.771997
0.775001
0.775175
0.768906
0.774684
0.77524
0.771958
0.774962
0.775135
0.768867
0.774645
0.779907
0.780102
0.780228
0.776122
0.778979
0.780194
0.774207
0.778786
0.778722
0.774616
0.777473
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0.772702
0.77728
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0.777467
0.747545
0.761713
0.772542
0.74411
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0.772345
0.742423
0.756591
0.771623
0.77858
0.786146
0.779841
0.778403
0.780265
0.778822
0.772022
0.749295
0.759799
0.771794
0.747516
0.759267
0.792787
0.789905
0.793313
0.792551
0.788275
0.79288
0.78325
0.779547
0.782683
0.783177
0.776752
0.782238
0.776951
0.77407
0.777477
0.776716
0.77244
0.777044
0.568328
0.014175
0.186829
0.00229
03112c5b88ac9e4707ab9c7a5b79c30a5912ffdd
AlFHNaS
[ "F", "Na", "Al", "S", "H" ]
[ 9, 11, 13, 16, 1 ]
[ [ 1.54723519, 1.83059363, 0.00195773 ], [ 5.00767528, -0.39821062, -0.00243165 ], [ -0.15345229, -1.06966065, 0.00274039 ], [ -4.2740215, 0.02245436, -0.00160101 ], [ -3.70163327, 2.50002944, -0.00401159 ] ]
0
1
5
4
1
[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 2, 3 ] ]
0.079667
0.013043
0.023183
0.527914
0.527835
0.526863
0.527801
0.523446
0.526173
0.520844
0.520765
0.519793
0.520731
0.516376
0.519103
0.519594
0.542104
0.543715
0.542371
0.541915
0.539329
0.541336
0.92632
0.666081
0.541387
0.53683
0.540652
0.5413
0.533849
0.540064
0.541362
0.536805
0.540627
0.541276
0.533824
0.54004
0.531792
0.538088
0.541152
0.541301
0.540257
0.541056
0.539209
0.539915
0.540187
0.540336
0.539291
0.540091
0.538243
0.538949
0.538188
0.514987
0.526845
0.538396
0.517252
0.527196
0.533348
0.510147
0.522005
0.533556
0.512412
0.522356
0.540435
0.540263
0.545919
0.541249
0.540055
0.540519
0.539787
0.540736
0.51789
0.53035
0.540923
0.519744
0.530596
0.562845
0.560684
0.561935
0.562726
0.559724
0.561679
0.53999
0.538027
0.538879
0.539852
0.535336
0.538309
0.544492
0.542331
0.543581
0.544372
0.54137
0.543325
0.390739
0.012321
0.128413
0.008962
03127376c019e0ab056285de721bcd0b67557f40
C3H5NO
[ "N", "C", "C", "C", "O", "H", "H", "H", "H", "H" ]
[ 7, 6, 6, 6, 8, 1, 1, 1, 1, 1 ]
[ [ 3.42105174, 0.08842302, 0.00022769 ], [ 1.0678502, -0.11193121, -0.00007036 ], [ -1.01237784, -2.10081407, -0.00023459 ], [ -2.78029816, 0.20035334, 0.00044518 ], [ -0.59245416, 1.88807699, -0.00033942 ], [ 4.27588483, -1.6287...
0
1
10
5
1
[ [ 0, 1 ], [ 0, 5 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 2, 6 ], [ 2, 7 ], [ 3, 4 ], [ 3, 8 ], [ 3, 9 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 3, 4 ] ]
0.191644
0.014401
0.021831
1.583004
1.594934
1.579338
1.582805
1.588783
1.579163
1.571943
1.583873
1.568277
1.571744
1.577722
1.568102
1.542457
1.585876
1.604671
1.582524
1.585653
1.598857
1.581778
2.427435
2.195293
1.582554
1.59314
1.582267
1.582312
1.5889
1.58244
1.582493
1.593079
1.582207
1.582251
1.588839
1.582379
1.604
1.59512
1.59166
1.601259
1.587554
1.591476
1.598307
1.587452
1.589905
1.599504
1.5858
1.589721
1.596553
1.585697
1.592296
1.559383
1.566652
1.593836
1.562335
1.568765
1.587775
1.554862
1.562131
1.589315
1.557814
1.564244
1.583273
1.590779
1.616025
1.588498
1.590422
1.607969
1.587803
1.571537
1.541255
1.549662
1.571337
1.543689
1.551695
1.59758
1.608012
1.594165
1.597436
1.605103
1.593948
1.590952
1.603313
1.588254
1.590789
1.597887
1.587799
1.585195
1.595627
1.58178
1.585051
1.592718
1.581563
1.115468
0.034424
0.426915
0.006466
031495cd7e8e693ec6801d0a1ea0afd81e00d211
AlBClH2N
[ "B", "N", "Al", "Cl", "H", "H" ]
[ 5, 7, 13, 17, 1, 1 ]
[ [ 5.7627609, 0.00405049, 0.00009737 ], [ 3.2052727, 0.53854519, -0.00011529 ], [ 0.20647144, -0.47924906, -0.00005696 ], [ -3.65613798, 0.16173175, 0.00004076 ], [ 7.19654837, 1.77664205, 0.00032404 ], [ 6.64748959, -2.08480862,...
0
1
6
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.051446
0.021473
0.027383
0.755805
0.75585
0.754429
0.75566
0.75021
0.753601
0.74743
0.747476
0.746054
0.747285
0.741835
0.745226
0.726762
0.766806
0.766945
0.765403
0.766613
0.761467
0.764118
1.086298
1.107296
0.754992
0.755548
0.755725
0.754843
0.751855
0.755178
0.754949
0.755505
0.755681
0.7548
0.751811
0.755134
0.750536
0.76103
0.764953
0.764629
0.763198
0.764852
0.761838
0.762846
0.763731
0.763407
0.761975
0.76363
0.760615
0.761623
0.760271
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0.747522
0.762121
0.736502
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0.755388
0.730681
0.742639
0.757238
0.731619
0.744389
0.75326
0.755271
0.762971
0.75609
0.755042
0.75639
0.754585
0.754558
0.731865
0.743981
0.754658
0.732366
0.745538
0.765595
0.762088
0.764166
0.765465
0.760235
0.763717
0.752744
0.751202
0.751433
0.752636
0.747878
0.750759
0.749439
0.745932
0.74801
0.749309
0.744079
0.747561
0.54051
0.020574
0.190261
0.001914
0315705ae17ac809caed207f184709903cc92cda
BH2OPSSi
[ "P", "Si", "S", "O", "B", "H", "H" ]
[ 15, 14, 16, 8, 5, 1, 1 ]
[ [ 5.00086567, 0.97426806, 0.00003169 ], [ 1.91505797, -1.08821302, -0.00001837 ], [ -4.0567905, 1.74549993, 0.00004746 ], [ -3.66483047, -1.40635588, 0.000028 ], [ -1.52825712, -2.76423526, -0.00000646 ], [ -1.57806063, 2.407713...
0
1
7
5
1
[ [ 0, 1 ], [ 1, 4 ], [ 2, 3 ], [ 2, 5 ], [ 3, 4 ], [ 4, 6 ] ]
[ [ 0, 1 ], [ 1, 4 ], [ 2, 3 ], [ 3, 4 ] ]
0.068383
0.03106
0.04057
0.830163
0.827454
0.829037
0.829931
0.816857
0.827855
0.814697
0.811988
0.813571
0.814465
0.801391
0.812389
0.79315
0.850809
0.850901
0.849262
0.85049
0.840991
0.847731
1.311105
1.167225
0.836549
0.829988
0.834891
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0.821459
0.834239
0.836498
0.829938
0.83484
0.836287
0.821409
0.834189
0.813829
0.832982
0.84257
0.836998
0.84097
0.842378
0.830185
0.840347
0.840222
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0.838622
0.840031
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0.837999
0.834171
0.793706
0.817499
0.833987
0.790284
0.817194
0.826007
0.785543
0.809335
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0.782121
0.80903
0.829453
0.833372
0.839672
0.833147
0.832997
0.826353
0.831293
0.826133
0.790505
0.812317
0.825897
0.78637
0.811771
0.847246
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0.84698
0.846936
0.837635
0.846202
0.830502
0.825197
0.829186
0.830278
0.816378
0.828184
0.820602
0.817576
0.820335
0.820291
0.810991
0.819558
0.523616
0.033507
0.268783
0.003546
0315a7cbfbd2ba8c86ecb6f45cca4f712c218e83
FH5MgSi2
[ "F", "Si", "Si", "Mg", "H", "H", "H", "H", "H" ]
[ 9, 14, 14, 12, 1, 1, 1, 1, 1 ]
[ [ 0.49671361, 2.71728704, 0.00108288 ], [ -2.37144124, 1.20979471, -0.00058232 ], [ -0.71552421, -2.87834325, 0.00032645 ], [ 3.38197755, -0.07939822, -0.00044464 ], [ -3.58784188, 2.28011489, 2.2814506 ], [ -3.58480837, 2.27933...
0
1
9
4
1
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 1, 4 ], [ 1, 5 ], [ 2, 3 ], [ 2, 6 ], [ 2, 7 ], [ 3, 8 ] ]
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 2, 3 ] ]
0.133585
0.008345
0.012467
0.945357
0.944073
0.943232
0.945129
0.932502
0.941966
0.930712
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0.930484
0.917857
0.927321
0.885181
0.967213
0.963634
0.961375
0.96692
0.954659
0.959651
1.307432
1.137696
0.9382
0.935588
0.937164
0.938025
0.926946
0.936558
0.938061
0.935449
0.937026
0.937887
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0.936419
0.963912
0.952445
0.957359
0.953776
0.95486
0.957197
0.94631
0.954169
0.95522
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0.95272
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0.919068
0.931848
0.953448
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0.93125
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0.910872
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0.923053
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0.942136
0.94227
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0.921164
0.932287
0.949976
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0.931446
0.984798
0.98138
0.983713
0.984475
0.973443
0.982949
0.961198
0.958226
0.959223
0.960969
0.948605
0.958062
0.956593
0.953174
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0.945237
0.954743
0.730716
0.011874
0.209845
-0.002036
03163127050306d8c0d38e60d73ae88cd97058d1
AlCH7MgS
[ "C", "S", "Mg", "Al", "H", "H", "H", "H", "H", "H", "H" ]
[ 6, 16, 12, 13, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.49692411, 0.11306201, 1.59871683 ], [ 2.32409873, 1.17600644, -0.8633531 ], [ -0.88197893, -2.73974439, -0.22485396 ], [ -4.46403958, 1.264262, 0.3831588 ], [ 4.68220333, -1.93234647, 1.55943509 ], [ 3.65473529, 0.69358926, ...
0
1
11
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 0, 6 ], [ 1, 2 ], [ 1, 7 ], [ 2, 3 ], [ 2, 8 ], [ 2, 9 ], [ 2, 10 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.070664
0.008085
0.012614
1.116817
1.114119
1.114246
1.116695
1.107463
1.113413
1.098105
1.095407
1.095534
1.097983
1.08875
1.094701
1.040553
1.144506
1.150688
1.141002
1.144344
1.144423
1.139665
1.683121
1.424183
1.107616
1.105893
1.107981
1.107491
1.100406
1.10733
1.107433
1.10571
1.107798
1.107308
1.100223
1.107147
1.135718
1.117879
1.123307
1.120523
1.120452
1.123223
1.116736
1.120066
1.120382
1.117598
1.117527
1.120298
1.113811
1.117141
1.121893
1.086892
1.094788
1.121694
1.083737
1.09466
1.112982
1.07798
1.085876
1.112782
1.074825
1.085748
1.115623
1.116781
1.128074
1.116519
1.116606
1.119742
1.115168
1.111273
1.080125
1.088337
1.111046
1.076424
1.08808
1.145934
1.141667
1.143562
1.145832
1.137337
1.143081
1.121618
1.118677
1.119314
1.121533
1.113654
1.118717
1.116858
1.11259
1.114486
1.116755
1.108261
1.114004
0.838658
0.014057
0.261664
0.001245
03169b39ed67e1cdaffa4ab4e97cef9d17b9f878
CFH2MgN
[ "F", "N", "C", "Mg", "H", "H" ]
[ 9, 7, 6, 12, 1, 1 ]
[ [ 3.57252207, 0.69902957, 0.00000126 ], [ 0.77403111, 0.21057135, -0.00000314 ], [ 0.07882826, -2.04454541, 0 ], [ -3.12841328, 0.42149924, 0 ], [ 1.3897163, -3.63022029, 0.00000533 ], [ -5.97567676, 1.84000487, 0.00000485 ...
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1
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4
1
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 4 ], [ 3, 5 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.16072
0.02764
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0.669609
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0.666159
0.667243
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0.660227
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0.652118
0.677885
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0.675811
0.677846
0.675002
0.675803
0.95381
1.001896
0.654713
0.651436
0.653571
0.654636
0.64975
0.653981
0.654687
0.651409
0.653544
0.65461
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0.653955
0.65415
0.671988
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0.67655
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0.678654
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0.639883
0.653738
0.671326
0.644708
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0.666483
0.636826
0.650681
0.668269
0.64165
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0.666738
0.663977
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0.665521
0.397602
0.025111
0.241428
0.000508
03181c5a7cc9f0f4750e3a0b270b843cc07a82f4
BClHNSi
[ "B", "Si", "N", "Cl", "H" ]
[ 5, 14, 7, 17, 1 ]
[ [ 5.15874579, 0.71635027, 0.00039139 ], [ 0.33917291, -1.60214502, -0.00003698 ], [ 2.55399017, 0.91803464, -0.000375 ], [ -2.97196939, 0.61028261, 0.00007185 ], [ 1.86483095, 2.71910802, -0.00053159 ] ]
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[ [ 0, 2 ], [ 1, 2 ], [ 1, 3 ] ]
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0.457812
0.017549
0.169764
0.00241
0319b2e125f754c2b2526c1fb9614c6d32041932
C2H6Si2
[ "C", "C", "Si", "Si", "H", "H", "H", "H", "H", "H" ]
[ 6, 6, 14, 14, 1, 1, 1, 1, 1, 1 ]
[ [ 4.90377462, 1.21504458, 0.26930568 ], [ 3.11699306, -0.79546623, -0.80976 ], [ -0.19898421, -0.80439118, 0.513136 ], [ -3.86412604, 0.55855121, -0.28443977 ], [ 6.75688829, 1.10355077, -0.63079979 ], [ 4.15703301, 3.10997387, ...
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0.028236
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1.239763
1.303839
1.316454
1.300605
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1.311583
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1.310971
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1.258438
1.276931
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1.30789
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1.305292
1.305991
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1.283719
1.279961
1.281331
1.280387
1.279454
1.278469
1.280818
1.277526
1.27822
1.278918
1.277076
0.943728
0.026808
0.318443
0.003737
031a6dcc1373fe7dc428c096e8cf127096bf9275
BBeH2MgN
[ "N", "B", "Be", "Mg", "H", "H" ]
[ 7, 5, 4, 12, 1, 1 ]
[ [ 5.7043684, 0.00134746, 0.00019693 ], [ 3.35150278, -0.00125842, -0.00033664 ], [ -0.11627125, -0.00274572, 0.00021347 ], [ -4.80542121, 0.00037085, -0.00001198 ], [ 7.58021115, 0.0041817, -0.00063508 ], [ -8.04688413, 0.006569...
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1
6
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 3, 5 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.084669
0.019173
0.025832
0.628526
0.632268
0.625672
0.62856
0.633353
0.625888
0.621984
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0.61913
0.622018
0.62681
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0.591845
0.624599
0.630728
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0.614805
0.623204
0.614005
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0.624274
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0.614655
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0.628906
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0.607729
0.609377
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0.611338
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0.638783
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0.63276
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0.443031
0.015811
0.153205
0.003244
031ad13558442a4dbfca491b94dc4b5c39f87e1a
CH2P2
[ "P", "C", "P", "H", "H" ]
[ 15, 6, 15, 1, 1 ]
[ [ 3.08608005, 0.08903041, 0.06825024 ], [ 0, -0.1594658, 0.00000178 ], [ -3.0860798, 0.0890315, -0.06825004 ], [ 3.57388393, -1.7868345, -1.81126442 ], [ -3.57389259, -1.78685874, 1.81123699 ] ]
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1
5
3
1
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 2, 4 ] ]
[ [ 0, 1 ], [ 1, 2 ] ]
0.109102
0.033068
0.03755
0.593804
0.587185
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0.59374
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0.582413
0.353788
0.021798
0.204918
0.002691
031e53adeed211092ff368ced601ed5650a2f839
B3H3O2
[ "B", "B", "O", "B", "O", "H", "H", "H" ]
[ 5, 5, 8, 5, 8, 1, 1, 1 ]
[ [ 3.92259413, 1.80548172, 0.00033074 ], [ 2.60709798, -1.05613452, -0.00111735 ], [ 0.04341655, -1.58802294, 0.00037453 ], [ -2.02203611, -0.19220465, 0.00184022 ], [ -3.95936533, 1.02843087, -0.00096751 ], [ 4.49209083, 2.84373...
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1
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5
1
[ [ 0, 1 ], [ 0, 5 ], [ 0, 6 ], [ 1, 2 ], [ 1, 7 ], [ 2, 3 ], [ 3, 4 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ] ]
0.139919
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0.017349
1.300714
1.315813
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1.305662
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1.292485
1.307584
1.290437
1.292169
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1.289366
1.268228
1.30704
1.325421
1.304947
1.30668
1.315392
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1.807173
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1.317186
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1.3171
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1.309514
1.315754
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1.311628
1.319615
1.308698
1.310631
1.325804
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1.310299
1.318285
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1.29983
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1.296201
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1.30159
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1.320773
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1.312461
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1.293515
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1.310329
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1.295181
1.303238
1.29266
1.010543
0.022274
0.251027
0.00745
031f1aad24fb25cff52dd41058f653e2186066cf
B2H4SSi
[ "B", "Si", "S", "B", "H", "H", "H", "H" ]
[ 5, 14, 16, 5, 1, 1, 1, 1 ]
[ [ 3.91177452, 2.34156278, 0.00209201 ], [ 2.65789074, -0.89097518, -0.00148739 ], [ -3.51267811, 0.53047231, -0.00024413 ], [ -0.95952508, -1.66148716, 0.00195876 ], [ 4.66570001, 4.43062529, -0.00198709 ], [ 4.61620702, -2.8849...
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1
8
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 1, 3 ], [ 1, 5 ], [ 2, 3 ], [ 2, 6 ], [ 3, 7 ] ]
[ [ 0, 1 ], [ 1, 3 ], [ 2, 3 ] ]
0.030083
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1.227839
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0.95459
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0.9337
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0.931568
0.931967
0.710134
0.018666
0.197149
0.004017
0320bbe4e2fcea43c462ee03e23a947cbe9ca812
BCH6LiSi
[ "B", "Li", "Si", "C", "H", "H", "H", "H", "H", "H" ]
[ 5, 3, 14, 6, 1, 1, 1, 1, 1, 1 ]
[ [ 2.60353486, 1.77494485, 0.04059836 ], [ 3.77917624, -2.09062867, 0.23461594 ], [ -0.18998975, -0.34823559, -0.14973789 ], [ -3.68563065, 0.17011628, 0.13374141 ], [ 4.78312184, 1.04890591, -0.08712197 ], [ 2.37986945, 4.008157...
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[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 2, 3 ] ]
0.098055
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1.204398
1.203088
1.159319
1.231972
1.244079
1.227699
1.231923
null
null
1.646489
1.473748
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1.212191
0.930747
0.017079
0.265743
0.005766
03212d1e1e9208e72659f7bcf5251417a5418f93
AlH2PSSi
[ "S", "P", "Si", "Al", "H", "H" ]
[ 16, 15, 14, 13, 1, 1 ]
[ [ 2.65413864, 0.03667795, 1.19878114 ], [ 0.08569151, 2.18395527, -1.25252604 ], [ -0.11276474, -2.60569369, -1.06558313 ], [ -3.08517201, 0.11352279, 1.06573448 ], [ 4.62535141, -0.17656477, -0.41302293 ], [ -5.73169389, 1.1869...
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0.353706
0.02452
0.196493
0.00059
032169fe656ad71d455a5e7105b9abb2564b6984
BH2NP2
[ "B", "N", "P", "P", "H", "H" ]
[ 5, 7, 15, 15, 1, 1 ]
[ [ 4.97137357, 1.06353366, 0.00144306 ], [ 2.860689, 0.00184437, -0.00035414 ], [ -0.06542583, -1.05721173, -0.00002884 ], [ -3.23295589, 0.73195566, -0.00000717 ], [ 6.94909271, 2.03216187, -0.00934183 ], [ 0.36713824, -3.679461...
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1
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[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 2, 5 ] ]
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0.744532
0.736071
0.743235
0.728619
0.685357
0.71484
0.728493
0.688341
0.716521
0.752061
0.739131
0.751583
0.75179
0.739635
0.751306
0.743792
0.729524
0.74216
0.743721
0.727581
0.741861
0.733606
0.720676
0.733128
0.733335
0.721179
0.732851
0.447984
0.026241
0.250689
0.004175
03227634625e840daa4539ae13bdae831a917db3
CH3P3
[ "P", "P", "P", "C", "H", "H", "H" ]
[ 15, 15, 15, 6, 1, 1, 1 ]
[ [ 2.4541775, 0.48898418, 0.11093167 ], [ -0.1965398, -2.61673708, -0.00033702 ], [ -2.33361687, 0.80342316, -0.10176518 ], [ 0.17765422, 2.8555071, -0.00525687 ], [ 4.11427645, 0.60262723, -1.99260095 ], [ -4.20457744, 1.2131342...
0
1
7
4
1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 2, 5 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 2, 3 ] ]
0.044625
0.035532
0.040766
0.808587
0.788414
0.807084
0.808587
0.783766
0.80672
0.790491
0.770318
0.788988
0.790491
0.76567
0.788624
0.742151
0.834128
0.817567
0.830552
0.833989
0.813062
0.829744
1.32392
1.039483
0.808686
0.781721
0.805353
0.808615
0.779051
0.80541
0.808668
0.781704
0.805336
0.808598
0.779033
0.805392
0.785453
0.797057
0.813422
0.789586
0.810763
0.813462
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0.810903
0.810978
0.787142
0.808319
0.811018
0.785511
0.808459
0.811744
0.745347
0.790409
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0.790558
0.801275
0.734877
0.77994
0.800979
0.735706
0.780089
0.798998
0.809016
0.797761
0.808353
0.80882
0.790202
0.807259
0.795901
0.736187
0.778645
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0.736903
0.778551
0.834664
0.813805
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0.834318
0.812931
0.834207
0.813553
0.789953
0.811921
0.813516
0.786751
0.811657
0.800496
0.779637
0.800399
0.80015
0.778763
0.800039
0.469544
0.032434
0.293645
0.003375
03227a45d61c1d52224d203e906a2098a368e699
BFH6Si2
[ "F", "B", "Si", "Si", "H", "H", "H", "H", "H", "H" ]
[ 9, 5, 14, 14, 1, 1, 1, 1, 1, 1 ]
[ [ 4.55022505, 1.13286943, 0.5369718 ], [ 2.91103804, 0.16848337, -1.09886332 ], [ -0.16704251, -1.75443894, 0.13584142 ], [ -3.68711676, 0.96777373, 0.0106491 ], [ 3.32199042, 0.5797979, -3.28618152 ], [ -0.69896471, -3.9096698,...
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1
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1
[ [ 0, 1 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 2, 5 ], [ 2, 6 ], [ 3, 7 ], [ 3, 8 ], [ 3, 9 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.139162
0.00702
0.010086
1.214001
1.215623
1.212887
1.213796
1.205369
1.211693
1.20062
1.202242
1.199506
1.200415
1.191988
1.198312
1.157014
1.227252
1.227931
1.220631
1.226955
1.21903
1.218949
1.628998
1.420668
1.208038
1.211298
1.209068
1.207877
1.203841
1.208484
1.207889
1.211149
1.208919
1.207728
1.203692
1.208335
1.232251
1.226367
1.219499
1.219227
1.217447
1.21936
1.212594
1.216786
1.2174
1.217128
1.215348
1.217261
1.210495
1.214687
1.216958
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1.195957
1.216504
1.179866
1.195285
1.210188
1.177865
1.189187
1.209733
1.173096
1.188515
1.210547
1.211281
1.227196
1.212711
1.210979
1.215305
1.210988
1.211687
1.184502
1.194805
1.211188
1.178964
1.193933
1.239885
1.240368
1.239618
1.239578
1.233767
1.238915
1.223624
1.223953
1.222788
1.223428
1.215871
1.221765
1.218216
1.218699
1.217949
1.217909
1.212098
1.217246
0.960801
0.012195
0.236091
0.00146
03236fba9d838794e5ebaf406c707d1de2f91f63
BeC2H5PS
[ "Be", "C", "C", "S", "P", "H", "H", "H", "H", "H" ]
[ 4, 6, 6, 16, 15, 1, 1, 1, 1, 1 ]
[ [ 0.2240999, 1.81043938, 2.7766861 ], [ 1.10336678, 2.28272042, -0.3008145 ], [ -1.4117082, 1.72478018, -1.65261965 ], [ -2.00935801, -1.17064327, 0.28540477 ], [ 2.0855872, -1.14400749, -0.3865776 ], [ 0.23102498, 1.96814619, ...
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1
10
5
1
[ [ 0, 1 ], [ 0, 3 ], [ 0, 5 ], [ 1, 2 ], [ 1, 4 ], [ 1, 6 ], [ 2, 3 ], [ 2, 7 ], [ 2, 8 ], [ 3, 4 ], [ 4, 9 ] ]
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 3, 4 ] ]
0.123013
0.016558
0.022965
1.284856
1.279529
1.280514
1.284834
1.270841
1.279788
1.26316
1.257833
1.258818
1.263138
1.249145
1.258092
1.211515
1.300884
1.300523
1.294624
1.300703
1.293475
1.293536
1.867698
1.629945
1.287114
1.280442
1.283943
1.28695
1.274021
1.283486
1.287048
1.280376
1.283877
1.286884
1.273954
1.283419
1.302183
1.289583
1.297205
1.288784
1.292433
1.297149
1.284669
1.292153
1.294099
1.285677
1.289326
1.294042
1.281562
1.289046
1.292609
1.240639
1.265083
1.291819
1.238113
1.264948
1.281726
1.229755
1.254199
1.280935
1.227229
1.254064
1.27833
1.292621
1.301066
1.290662
1.2924
1.290056
1.28931
1.277684
1.228463
1.253938
1.276896
1.225228
1.253527
1.31737
1.310675
1.314254
1.317242
1.305691
1.313664
1.294389
1.287291
1.290908
1.294328
1.280732
1.29021
1.283818
1.277123
1.280702
1.28369
1.272139
1.280112
0.919941
0.029206
0.322619
0.006563
0324ae6e734fe48e1643f786aa49fc8cb3fe3ce8
FH5Si3
[ "F", "Si", "Si", "Si", "H", "H", "H", "H", "H" ]
[ 9, 14, 14, 14, 1, 1, 1, 1, 1 ]
[ [ 4.1963459, 0.00081121, 0.78095972 ], [ 1.58909935, 0.00153961, -0.78395751 ], [ -2.05434197, 2.24788643, 0.1545379 ], [ -2.05050519, -2.25000751, 0.15352709 ], [ 2.15612009, 0.00639813, -3.52244429 ], [ -3.26590947, 3.89387037...
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1
9
4
1
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 1, 4 ], [ 2, 3 ], [ 2, 5 ], [ 2, 6 ], [ 3, 7 ], [ 3, 8 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.127324
0.010471
0.014331
1.032069
1.018962
1.030747
1.031863
1.011102
1.029609
1.016437
1.00333
1.015115
1.016231
0.99547
1.013977
0.975461
1.058427
1.043932
1.052203
1.058102
1.037585
1.050424
1.5112
1.130097
1.031554
1.018274
1.03093
1.031382
1.01301
1.030434
1.031445
1.018164
1.03082
1.031272
1.012901
1.030324
1.04241
1.043364
1.046111
1.030336
1.043704
1.045984
1.026665
1.04328
1.04383
1.028055
1.041424
1.043704
1.024384
1.040999
1.042215
0.990851
1.020822
1.041458
0.989112
1.020073
1.032938
0.981575
1.011546
1.032181
0.979835
1.010796
1.038048
1.033635
1.033899
1.034774
1.033306
1.023815
1.032954
1.037431
0.991788
1.020032
1.036613
0.989494
1.019052
1.076824
1.062135
1.076613
1.076467
1.058622
1.076071
1.051455
1.035357
1.05002
1.051259
1.030097
1.049163
1.044761
1.030071
1.04455
1.044403
1.026559
1.044007
0.787857
0.014887
0.236054
-0.000749
03255b7c8a813c5288478ea4ee57055dd6207d97
AlH4LiMgS
[ "Mg", "Li", "S", "Al", "H", "H", "H", "H" ]
[ 12, 3, 16, 13, 1, 1, 1, 1 ]
[ [ 4.82964368, 0.64094109, 0.04216095 ], [ -0.25336507, 3.18625625, -0.20084864 ], [ -3.70633919, 0.60367046, -0.02805113 ], [ -0.00103823, -1.91726966, -0.04362597 ], [ 8.08042735, 0.82326602, 0.13959875 ], [ -3.9262852, 0.72022...
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1
8
4
1
[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 5 ], [ 3, 6 ], [ 3, 7 ] ]
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.07036
0.010412
0.014442
0.655081
0.656732
0.652372
0.655128
0.652091
0.651939
0.640796
0.642447
0.638087
0.640843
0.637806
0.637654
0.605968
0.681093
0.687104
0.678931
0.681052
null
null
1.028253
0.927178
0.648219
0.65263
0.646795
0.648175
0.648682
0.646334
0.648138
0.652549
0.646714
0.648094
0.648602
0.646253
0.671182
0.663509
0.667185
0.668185
0.663709
0.667174
0.66587
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0.665134
0.666135
0.661659
0.665124
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0.663242
0.637092
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0.662978
0.635713
0.642215
0.654772
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0.654508
0.627242
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0.660115
0.654111
0.666663
0.654691
0.654042
0.660511
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0.636314
0.641246
0.658648
0.634572
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0.693284
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0.690113
0.693273
0.689757
0.690137
0.666894
0.666293
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0.663302
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0.659527
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0.659171
0.659551
0.488668
0.009545
0.162677
-0.000774
03262a6bec74ea21753bcfb3a85774da33aefb0d
BCH5MgO
[ "B", "C", "O", "Mg", "H", "H", "H", "H", "H" ]
[ 5, 6, 8, 12, 1, 1, 1, 1, 1 ]
[ [ 4.20958921, 1.25230418, 0.00000437 ], [ 2.40016167, -1.04692714, 0.00020256 ], [ -0.1907888, -0.61829549, -0.00040749 ], [ -3.39812346, 0.32412204, 0.00010748 ], [ 6.43381606, 0.86635048, 0.00044281 ], [ 3.452821, 3.37803063, ...
0
1
9
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 6 ], [ 1, 7 ], [ 2, 3 ], [ 3, 8 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.153523
0.008183
0.014462
1.124312
1.13136
1.120495
1.124117
1.125071
1.120547
1.11553
1.122577
1.111713
1.115334
1.116289
1.111765
1.074082
1.132477
1.145074
1.128042
1.132275
1.139331
1.127719
1.542279
1.582049
1.117544
1.12378
1.11659
1.117374
1.118763
1.116901
1.11744
1.123676
1.116486
1.11727
1.118659
1.116797
1.143466
1.130996
1.134278
1.142271
1.130674
1.134082
1.138317
1.130711
1.13286
1.140854
1.129256
1.132665
1.1369
1.129294
1.127692
1.106378
1.105387
1.12762
1.105625
1.106097
1.123958
1.102644
1.101653
1.123886
1.101891
1.102363
1.121635
1.122824
1.143857
1.120634
1.122552
1.136246
1.120405
1.12164
1.10252
1.102424
1.121547
1.101004
1.103009
1.13879
1.145555
1.135609
1.138641
1.14136
1.135672
1.128198
1.137361
1.125051
1.12802
1.131832
1.124927
1.128043
1.134808
1.124862
1.127894
1.130613
1.124925
0.851002
0.016186
0.251969
0.002477
0326ec86bb62bb7f4830a9a81e35f8c752baf395
H5LiNaPSi
[ "Li", "Na", "Si", "P", "H", "H", "H", "H", "H" ]
[ 3, 11, 14, 15, 1, 1, 1, 1, 1 ]
[ [ 0.02666064, 3.17938675, 0.00394606 ], [ -0.22126169, -2.91096543, 0.00067412 ], [ 4.20907673, 0.70872845, -0.0003574 ], [ -3.79703848, 0.76006722, -0.00088344 ], [ 5.98953175, 0.77902758, -2.20826571 ], [ 3.80550108, -2.192925...
0
1
9
4
1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 1, 5 ], [ 2, 4 ], [ 2, 5 ], [ 2, 6 ], [ 3, 7 ], [ 3, 8 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ] ]
0.126831
0.007623
0.010794
0.827102
0.823495
0.825359
0.827143
0.821269
0.824923
0.811717
0.80811
0.809975
0.811759
0.805884
0.809538
0.771957
0.83479
0.838917
0.831867
0.834649
null
null
1.340419
0.992597
0.824335
0.823137
0.822278
0.824259
0.821349
0.821861
0.824268
0.82307
0.82221
0.824191
0.821281
0.821794
0.83324
0.820205
0.818875
0.816094
0.816284
0.818885
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0.816197
0.816646
0.813865
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0.813323
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0.827978
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0.804215
0.827513
0.789468
0.803998
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0.779839
0.795587
0.818885
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0.79537
0.822808
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0.827889
0.819802
0.786407
0.800194
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0.787442
0.79981
0.862927
0.860047
0.862024
0.862764
0.859603
0.861785
0.834207
0.830194
0.832348
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0.828734
0.832085
0.832014
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0.831111
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0.830872
0.593796
0.00888
0.219978
0.000155
0326f0c732507bf0f09c04143b8b821cf2d558fa
C2H6MgO
[ "C", "O", "C", "Mg", "H", "H", "H", "H", "H", "H" ]
[ 6, 8, 6, 12, 1, 1, 1, 1, 1, 1 ]
[ [ 3.63226797, 0.78328266, 0.00197381 ], [ 0.97764428, 0.42856874, -0.00391871 ], [ -0.0019039, -2.22739595, 0.00041475 ], [ -2.85309285, 0.48206283, 0.00076361 ], [ 4.01284585, 2.80729155, -0.00264966 ], [ 4.46955739, -0.0833925...
0
1
10
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 0, 6 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 7 ], [ 2, 8 ], [ 3, 9 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.165571
0.009248
0.015819
1.254413
1.262652
1.250692
1.254198
1.25452
1.25031
1.243859
1.252098
1.240137
1.243644
1.243966
1.239756
1.201664
1.262149
1.277401
1.258505
1.261929
1.270731
1.25778
1.851071
1.729224
1.249401
1.25645
1.248764
1.249197
1.250145
1.248652
1.249293
1.256341
1.248655
1.249088
1.250036
1.248544
1.280402
1.263578
1.263931
1.271827
1.260413
1.263726
1.266631
1.260097
1.262246
1.270142
1.258728
1.262041
1.264946
1.258412
1.261437
1.235441
1.236116
1.261234
1.233153
1.236203
1.256862
1.230865
1.231541
1.256659
1.228578
1.231628
1.256154
1.254546
1.276929
1.252203
1.254227
1.26764
1.251483
1.251126
1.227629
1.229353
1.250892
1.224525
1.229325
1.269961
1.277354
1.266719
1.269803
1.271652
1.266367
1.260143
1.270159
1.257326
1.259943
1.262883
1.256717
1.256637
1.264031
1.253396
1.256479
1.258328
1.253044
0.92089
0.01983
0.312799
0.002636
03279c444da232bfc7843de45609c0568e9bd9e2
BH2O2P
[ "B", "P", "O", "O", "H", "H" ]
[ 5, 15, 8, 8, 1, 1 ]
[ [ 3.65943405, 0.35538387, 0.45016088 ], [ 0.4803007, -0.53187454, -0.36831822 ], [ -2.44316569, -0.9297576, 0.58233122 ], [ -1.38605554, 1.82910131, -0.11276904 ], [ 5.38367738, -0.20922193, 1.73873853 ], [ 0.65260867, -1.599921...
0
1
6
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 1, 5 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ] ]
0.021451
0.040599
0.049791
0.619773
0.592741
0.617606
0.619606
0.586159
0.616999
0.612127
0.585095
0.60996
0.611959
0.578513
0.609353
0.589874
0.636582
0.610573
0.634361
0.636351
0.604524
0.633507
1.182441
1.064986
0.615691
0.585686
0.614488
0.615548
0.5806
0.614332
0.615654
0.585649
0.614451
0.61551
0.580563
0.614295
0.578842
0.615572
0.633325
0.603363
0.630987
0.633161
0.600085
0.630691
0.632246
0.602285
0.629908
0.632082
0.599006
0.629612
0.622739
0.559189
0.607446
0.622526
0.560022
0.60751
0.618768
0.555217
0.603475
0.618554
0.55605
0.603539
0.619897
0.62171
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0.620412
0.621405
0.59235
0.619278
0.617708
0.557079
0.604524
0.617459
0.557594
0.604463
0.624238
0.594537
0.622322
0.624041
0.590901
0.621984
0.622422
0.592511
0.620409
0.622227
0.586799
0.619747
0.612328
0.582628
0.610412
0.612132
0.578992
0.610075
0.312345
0.030764
0.274756
0.002033
032800742f7186134bc34d09ec64d14e2ffc9f09
AlC2H6P
[ "Al", "P", "C", "C", "H", "H", "H", "H", "H", "H" ]
[ 13, 15, 6, 6, 1, 1, 1, 1, 1, 1 ]
[ [ 3.17533588, 0.49937675, 0.00014739 ], [ -0.6932966, -1.60365342, -0.00014017 ], [ -2.5597668, 1.13669919, -1.39432801 ], [ -2.56029245, 1.13608489, 1.39436964 ], [ 5.78451922, -0.96079661, -0.00096343 ], [ 3.10890716, 3.497390...
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1
10
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 6 ], [ 2, 7 ], [ 3, 8 ], [ 3, 9 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.123795
0.011903
0.01696
1.273685
1.273269
1.271535
1.273566
1.268439
1.270849
1.258226
1.257809
1.256075
1.258106
1.252979
1.25539
1.21534
1.296612
1.303136
1.292617
1.296388
1.297657
1.291153
1.94803
1.655212
1.274963
1.274402
1.274658
1.274809
1.270886
1.274199
1.274891
1.27433
1.274585
1.274736
1.270814
1.274127
1.30154
1.284777
1.281478
1.280241
1.278652
1.281421
1.277992
1.278452
1.279189
1.277952
1.276364
1.279133
1.275704
1.276164
1.282086
1.245606
1.258246
1.281986
1.244885
1.258215
1.274367
1.237887
1.250527
1.274267
1.237166
1.250496
1.273578
1.279177
1.29366
1.279625
1.278954
1.286374
1.278178
1.268951
1.236692
1.249489
1.268819
1.235887
1.249326
1.303996
1.303643
1.30244
1.303769
1.301461
1.301961
1.284801
1.285255
1.283079
1.284707
1.28165
1.282553
1.27956
1.279207
1.278004
1.279334
1.277026
1.277526
0.940673
0.021547
0.308229
0.00313
032892fb4a0e97c8b481f8dbb13c333b3933a02e
AlH3NOP
[ "O", "P", "N", "Al", "H", "H", "H" ]
[ 8, 15, 7, 13, 1, 1, 1 ]
[ [ 3.61803022, 1.67009866, 0.00002274 ], [ 2.08534428, -1.03272151, 0.00004279 ], [ -0.72468514, -0.45456384, -0.00036969 ], [ -3.96553243, 0.33212176, 0.00007696 ], [ 5.4238503, 1.40976237, 0.00052782 ], [ -5.34939083, 0.6232027...
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1
7
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 3, 5 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.116606
0.019246
0.026635
0.861994
0.840264
0.857083
0.861965
0.838014
0.857022
0.852715
0.830985
0.847804
0.852686
0.828735
0.847743
0.803035
0.875069
0.852962
0.869903
0.874936
0.850018
0.869097
1.521849
1.322936
0.860886
0.836307
0.857988
0.860799
0.83567
0.858098
0.860839
0.83626
0.857942
0.860752
0.835623
0.858051
0.823976
0.842083
0.85926
0.836127
0.854037
0.859219
0.835998
0.854263
0.857885
0.834753
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0.857845
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0.864255
0.802983
0.842323
0.866036
0.8088
0.844813
0.859624
0.798352
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0.861405
0.804169
0.840182
0.858973
0.868703
0.856799
0.866085
0.868547
0.852922
0.865221
0.857558
0.802191
0.838929
0.857602
0.807963
0.841392
0.87497
0.850621
0.870302
0.874794
0.852479
0.870479
0.870347
0.84664
0.865491
0.870313
0.845944
0.865508
0.860712
0.836363
0.856044
0.860537
0.838221
0.856221
0.557033
0.022862
0.278423
0.000656
0328d17f9b491c55f1d449b9ee631fbd61fc067f
BeCFHN2
[ "F", "N", "Be", "N", "C", "H" ]
[ 9, 7, 4, 7, 6, 1 ]
[ [ 3.14559719, 0.14704007, 0.4506385 ], [ 0.87293005, -0.39381341, -0.97168696 ], [ -1.29841845, -2.02947703, 0.2832365 ], [ -3.27240194, 0.17080784, 0.29820652 ], [ -1.14480218, 1.27513723, -0.14010549 ], [ -0.71652359, 3.291849...
0
1
6
5
1
[ [ 0, 1 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 2, 4 ], [ 3, 4 ], [ 4, 5 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 2, 4 ], [ 3, 4 ] ]
0.107435
0.033002
0.044228
0.788247
0.782361
0.781727
0.788315
0.775816
0.782071
0.781589
0.775703
0.775069
0.781657
0.769157
0.775412
0.762069
0.784306
0.774933
0.778684
0.784272
0.770617
0.77856
1.165535
1.186821
0.783583
0.774231
0.779013
0.783462
0.770596
0.77965
0.783575
0.774223
0.779005
0.783454
0.770588
0.779642
0.759923
0.776995
0.792805
0.782558
0.78642
0.792786
0.780086
0.786759
0.791864
0.781617
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0.779145
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0.783466
0.735146
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0.786321
0.74039
0.767309
0.780347
0.732027
0.759857
0.783202
0.737271
0.76419
0.772382
0.786253
0.786078
0.781514
0.786065
0.778371
0.781345
0.773433
0.728151
0.754812
0.772867
0.732254
0.759032
0.789883
0.779431
0.784062
0.789947
0.777084
0.784321
0.787559
0.777643
0.781782
0.787564
0.772396
0.781827
0.781
0.770548
0.775179
0.781064
0.768202
0.775438
0.43365
0.033938
0.299762
0.005032
0328e8b82dcbd6156c890f9355d93a3f1ed6f9ee
ClH2NOS
[ "O", "S", "N", "Cl", "H", "H" ]
[ 8, 16, 7, 17, 1, 1 ]
[ [ 3.28756874, 1.86626736, 0.39775181 ], [ 2.13541941, -0.94080813, -0.45435904 ], [ -0.59144132, -1.30207809, 0.91227716 ], [ -3.27959818, 0.47096391, -0.189558 ], [ 2.73602941, 3.11366304, -0.81498006 ], [ -0.64477407, -1.13631...
0
1
6
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 2, 5 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.13346
0.027022
0.041478
0.632112
0.612374
0.62742
0.632128
0.608287
0.627528
0.623455
0.603717
0.618763
0.623471
0.59963
0.618871
0.592607
0.635279
0.617253
0.631145
0.635264
0.614681
0.631227
1.089552
0.959636
0.63299
0.609343
0.629715
0.632949
0.606706
0.630003
0.632974
0.609327
0.629699
0.632933
0.60669
0.629987
0.600563
0.623145
0.638368
0.615717
0.633559
0.638363
0.615281
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0.637101
0.61445
0.632293
0.637097
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0.61373
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0.580674
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0.609864
0.630484
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0.629965
0.641036
0.625454
0.636654
0.640962
0.619998
0.636358
0.625924
0.56998
0.608488
0.62588
0.574649
0.611028
0.639615
0.617207
0.634559
0.639673
0.616093
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0.637707
0.615164
0.633196
0.637719
0.612094
0.63325
0.628322
0.605913
0.623265
0.628379
0.604799
0.623553
0.336848
0.026053
0.265228
0.001836
03290ccbea38a4ff1fff545d237b29176d9439c2
BH3MgSSi
[ "B", "Mg", "S", "Si", "H", "H", "H" ]
[ 5, 12, 16, 14, 1, 1, 1 ]
[ [ 3.58050578, 0.46105465, 0.46268968 ], [ 1.21008697, -2.90612396, -0.15918839 ], [ -2.77693185, -0.19894827, 0.21854812 ], [ 0.65732049, 2.34370355, -0.27136427 ], [ 5.76481456, 0.93328228, 0.52282155 ], [ -3.62390181, -0.26194...
0
1
7
4
1
[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 5 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.049608
0.027086
0.03263
0.688736
0.685015
0.68739
0.688643
0.679641
0.686711
0.674029
0.670308
0.672683
0.673936
0.664934
0.672003
0.646445
0.711901
0.712333
0.709786
0.711762
0.707219
0.709001
0.93785
0.894499
0.687967
0.686401
0.687332
0.687877
0.681861
0.686882
0.687905
0.686339
0.68727
0.687815
0.681799
0.68682
0.697527
0.7058
0.713096
0.70949
0.711491
0.713037
0.706521
0.711238
0.711119
0.707513
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0.71106
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0.709261
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0.668442
0.683003
0.697892
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0.689311
0.659644
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0.689093
0.657692
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0.694049
0.688375
0.69397
0.68816
0.688231
0.68689
0.687205
0.691682
0.664285
0.67877
0.691426
0.66202
0.678282
0.716293
0.712198
0.715666
0.716173
0.70898
0.715259
0.690914
0.686449
0.689539
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0.685731
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0.685104
0.685611
0.678418
0.684697
0.485554
0.022579
0.183835
0.002082
0329cdc885994e815ce975011e7b561a66eacd63
AlCH3NP
[ "Al", "P", "C", "N", "H", "H", "H" ]
[ 13, 15, 6, 7, 1, 1, 1 ]
[ [ 2.21826385, 1.4119059, 0.00288472 ], [ -2.25252135, 0.89925776, -0.10915957 ], [ 0.97276426, -3.62865214, -0.05121507 ], [ -0.4460589, -1.91089397, 0.09620772 ], [ 3.508031, 1.52669599, -2.65910782 ], [ 3.4943573, 1.712833, ...
0
1
7
4
1
[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 0, 5 ], [ 1, 3 ], [ 1, 6 ], [ 2, 3 ] ]
[ [ 0, 1 ], [ 0, 3 ], [ 1, 3 ], [ 2, 3 ] ]
0.154872
0.021786
0.0264
0.859286
0.856144
0.85809
0.859118
0.849233
0.857144
0.846948
0.843805
0.845751
0.84678
0.836895
0.844806
0.810104
0.872729
0.869578
0.870692
0.872458
0.862579
0.868869
1.421149
1.239688
0.860261
0.855256
0.859928
0.860053
0.850182
0.859389
0.860235
0.85523
0.859902
0.860027
0.850156
0.859363
0.848242
0.848317
0.854859
0.848758
0.852947
0.854761
0.845121
0.852564
0.853112
0.847011
0.851199
0.853014
0.843373
0.850817
0.86215
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0.844543
0.863768
0.824
0.84606
0.855513
0.817676
0.837906
0.857131
0.817362
0.839422
0.852964
0.865735
0.871749
0.866696
0.865438
0.862281
0.864923
0.851131
0.819904
0.837308
0.850991
0.818909
0.838585
0.880053
0.874551
0.879171
0.879801
0.871015
0.878547
0.867872
0.863156
0.866652
0.867746
0.857598
0.865885
0.858362
0.85286
0.857479
0.85811
0.849324
0.856856
0.572327
0.022486
0.256935
0.001217
032bd85b1e66c4bf9477876c2a035838f007dcca
BH4O2P
[ "B", "P", "O", "O", "H", "H", "H", "H" ]
[ 5, 15, 8, 8, 1, 1, 1, 1 ]
[ [ 3.37533925, 0.00069322, 0.46023556 ], [ 0.05767533, 0.00002056, -0.73794508 ], [ -1.33633451, -2.46724331, 0.5559721 ], [ -1.33745767, 2.46664191, 0.55600194 ], [ 4.47025679, -1.956024, 0.56358676 ], [ 4.46926217, 1.95795404, ...
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1
8
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 2, 6 ], [ 3, 7 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ] ]
0.078605
0.011385
0.02044
1.039672
1.018311
1.033611
1.039827
1.017027
1.033936
1.03055
1.009189
1.024489
1.030705
1.007905
1.024814
0.982897
1.04531
1.030552
1.039333
1.045368
1.028795
1.039474
1.671719
1.516354
1.044134
1.022699
1.040702
1.04425
1.02199
1.041192
1.044055
1.02262
1.040624
1.044171
1.021911
1.041113
1.015125
1.036351
1.044254
1.02231
1.038152
1.044333
1.022917
1.038566
1.042876
1.020931
1.036774
1.042955
1.021539
1.037187
1.039588
0.980683
1.015721
1.039577
0.986082
1.016605
1.035232
0.976327
1.011366
1.035221
0.981726
1.012249
1.0362
1.046723
1.037534
1.042008
1.046804
1.034644
1.041852
1.033518
0.977423
1.012379
1.033518
0.983281
1.013298
1.050436
1.029672
1.044906
1.050469
1.031433
1.045296
1.045847
1.02467
1.040444
1.045952
1.024243
1.040674
1.03762
1.016856
1.03209
1.037652
1.018617
1.03248
0.722684
0.021112
0.289071
0.003333
032bfb90888e63e0c731762cdc0ce76281e0580e
BCH5OS2
[ "C", "S", "O", "B", "S", "H", "H", "H", "H", "H" ]
[ 6, 16, 8, 5, 16, 1, 1, 1, 1, 1 ]
[ [ 1.74313415, 2.95506974, 0.57329975 ], [ 1.39374669, -0.18376156, -0.72607131 ], [ 4.21977313, -1.25123901, 0.30734972 ], [ -1.47175923, -1.45662268, 1.18253214 ], [ -3.94855786, 0.02885164, -0.18073333 ], [ 3.3324098, 3.839902...
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1
10
5
1
[ [ 0, 1 ], [ 0, 5 ], [ 0, 6 ], [ 0, 7 ], [ 1, 2 ], [ 1, 3 ], [ 2, 8 ], [ 3, 4 ], [ 3, 9 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 3, 4 ] ]
0.106319
0.016057
0.024344
1.306803
1.296618
1.30294
1.306696
1.28938
1.302324
1.289846
1.279661
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1.289739
1.272423
1.285367
1.248989
1.32225
1.320984
1.317944
1.322129
1.314446
1.317302
1.895607
1.689811
1.308267
1.298006
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1.292123
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1.297886
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1.308022
1.292003
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1.321704
1.327508
1.316072
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1.327391
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1.324863
1.313428
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1.324746
1.310152
1.320272
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1.288253
1.30529
1.253864
1.280222
1.305187
1.254422
1.280532
1.307606
1.316135
1.317828
1.313344
1.315931
1.308699
1.312244
1.303474
1.252727
1.281278
1.303356
1.253005
1.281461
1.324908
1.31338
1.321173
1.324862
1.309855
1.320792
1.310572
1.29937
1.307171
1.310468
1.294077
1.30659
1.301867
1.290339
1.298132
1.301821
1.286814
1.297751
0.928985
0.031705
0.341653
0.005263
032c038bdce214504263f7ad65c2d8a6e0fb7779
ClH4NSi2
[ "Cl", "N", "Si", "Si", "H", "H", "H", "H" ]
[ 17, 7, 14, 14, 1, 1, 1, 1 ]
[ [ 3.58785023, 6e-7, 0.00026807 ], [ 0.31009262, 9.7e-7, -0.00170863 ], [ -2.14103067, 2.1521624, 0.00016818 ], [ -2.14102867, -2.1521635, 0.00016848 ], [ -2.48144966, 3.72540625, 2.29043689 ], [ -2.48290701, 3.72824858, -2.2...
0
1
8
4
1
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 4 ], [ 2, 5 ], [ 3, 6 ], [ 3, 7 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.129537
0.017501
0.022576
0.856611
0.841417
0.854567
0.856495
0.835506
0.853993
0.842212
0.827018
0.840168
0.842096
0.821107
0.839594
0.795481
0.870716
0.85248
0.864673
0.870514
0.847407
0.863654
1.355947
1.122342
0.857019
0.842756
0.856535
0.856864
0.838736
0.856355
0.856939
0.842675
0.856455
0.856783
0.838656
0.856274
0.847417
0.852529
0.861357
0.843964
0.85833
0.8613
0.841911
0.858331
0.859231
0.841838
0.856204
0.859174
0.839785
0.856205
0.863018
0.809644
0.842658
0.86433
0.81084
0.844272
0.855634
0.80226
0.835274
0.856946
0.803456
0.836887
0.855293
0.859626
0.855472
0.859479
0.859379
0.847251
0.858288
0.85408
0.806516
0.83733
0.853624
0.806991
0.838717
0.881893
0.863914
0.880472
0.881661
0.861577
0.880178
0.868885
0.851935
0.866701
0.868781
0.84784
0.866245
0.85815
0.840172
0.85673
0.857918
0.837835
0.856435
0.584378
0.019296
0.251032
0.000588
032c2612461c37158b690c42a6531a57da059da2
BBeCH3Si
[ "Be", "Si", "B", "C", "H", "H", "H" ]
[ 4, 14, 5, 6, 1, 1, 1 ]
[ [ 3.49155213, 1.68288307, 0.00038556 ], [ -0.18659392, 0.01620016, -0.00058704 ], [ 2.93129004, -1.51294161, 0.00025108 ], [ -3.75225577, 0.06965411, -0.00009072 ], [ -4.45834618, 1.2536648, 1.53029393 ], [ -4.47078427, 0.793857...
0
1
7
4
1
[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 3 ], [ 3, 4 ], [ 3, 5 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 3 ] ]
0.039438
0.028727
0.034083
0.809527
0.809899
0.806528
0.809606
0.807396
0.806217
0.79871
0.799082
0.795712
0.798789
0.79658
0.795401
0.783749
0.830977
0.840891
0.827971
0.830873
0.837522
0.827366
1.133398
1.020908
0.810136
0.813995
0.808616
0.810093
0.811837
0.808446
0.810042
0.813901
0.808522
0.809999
0.811743
0.808352
0.824753
0.829605
0.834007
0.835207
0.831017
0.834018
0.833796
0.830888
0.832454
0.833654
0.829464
0.832465
0.832243
0.829335
0.816826
0.792712
0.800177
0.81629
0.792225
0.800077
0.810403
0.786289
0.793755
0.809868
0.785803
0.793654
0.809371
0.802841
0.814848
0.801757
0.802773
0.810547
0.801161
0.807008
0.784
0.792448
0.806496
0.783508
0.792255
0.824359
0.825818
0.822377
0.824299
0.824568
0.822134
0.802568
0.803574
0.800093
0.80261
0.801607
0.799819
0.803685
0.805143
0.801702
0.803624
0.803893
0.801459
0.577021
0.027425
0.200229
0.004695
033135c9288f234aa86f3f5e3fbbf32d23a8c03e
BeH4P2Si
[ "Be", "P", "Si", "P", "H", "H", "H", "H" ]
[ 4, 15, 14, 15, 1, 1, 1, 1 ]
[ [ 5.05967258, 1.73930076, 0.09842319 ], [ 2.93866046, -1.41587573, -0.00863467 ], [ -0.13800174, 0.99452401, -0.08129653 ], [ -4.20801383, -0.19714858, 0.15119149 ], [ 6.5170578, 3.7847792, 0.16461395 ], [ -0.08188989, 3.8077775...
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1
8
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 2, 5 ], [ 3, 6 ], [ 3, 7 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.09397
0.020195
0.024166
0.816921
0.805318
0.814122
0.816965
0.800068
0.813364
0.799238
0.787635
0.796439
0.799282
0.782385
0.795681
0.744919
0.836573
0.828899
0.830381
0.836357
0.823974
0.829152
1.248794
0.992567
0.809809
0.797551
0.806306
0.809719
0.793739
0.805976
0.809729
0.797471
0.806226
0.809639
0.79366
0.805896
0.809768
0.811222
0.818523
0.804844
0.814999
0.818537
0.802469
0.814827
0.815929
0.802249
0.812405
0.815943
0.799874
0.812233
0.813231
0.761036
0.789959
0.812454
0.759433
0.789527
0.803111
0.750916
0.779839
0.802333
0.749313
0.779407
0.798941
0.811546
0.812688
0.810827
0.811411
0.804878
0.809428
0.803338
0.758571
0.784492
0.802535
0.756794
0.783813
0.846422
0.83522
0.84532
0.84615
0.83315
0.844765
0.822359
0.808239
0.819796
0.822332
0.804657
0.819276
0.812529
0.801328
0.811427
0.812257
0.799258
0.810873
0.559083
0.019247
0.218137
0.002474
033154956a286f5d302a5407bd6eca00bda2704a
BH4MgNO
[ "N", "B", "O", "Mg", "H", "H", "H", "H" ]
[ 7, 5, 8, 12, 1, 1, 1, 1 ]
[ [ 2.59553948, 2.1481155, 0.00019811 ], [ 0.93761722, 0.05362503, -0.0003471 ], [ 1.92795969, -2.3716311, 0.00012996 ], [ -3.3835662, 0.14922226, -0.00040225 ], [ 4.50225777, 2.00292063, 0.00089962 ], [ 1.99246284, 3.94588604, ...
0
1
8
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 2, 6 ], [ 3, 7 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ] ]
0.130781
0.010357
0.01894
1.003872
1.005885
0.998624
1.003842
1.006966
0.998928
0.995894
0.997907
0.990646
0.995865
0.998989
0.99095
0.952928
1.007397
1.016183
1.003452
1.007336
1.016586
1.003621
1.444461
1.454807
0.996495
0.99901
0.994944
0.996447
1.000574
0.995343
0.996409
0.998923
0.994858
0.996361
1.000488
0.995257
0.996015
1.005811
1.007546
1.009955
1.00242
1.007482
1.011742
1.002692
1.006305
1.008714
1.001179
1.006241
1.010501
1.001451
1.005744
0.975228
0.982324
1.007447
0.982312
0.984756
1.002098
0.971582
0.978678
1.003801
0.978665
0.98111
0.99919
1.003415
1.017697
0.99944
1.003309
1.017813
0.999582
0.998372
0.971454
0.97806
0.998343
0.978467
0.980454
1.013621
1.014324
1.008412
1.013575
1.017191
1.008655
1.006291
1.009055
1.001685
1.006254
1.01035
1.001824
1.002621
1.003324
0.997412
1.002575
1.00619
0.997655
0.713519
0.018873
0.264081
0.002717
033185de8bdde1c5893361f48a58205a25d56af8
AlH6LiSi2
[ "Al", "Li", "Si", "Si", "H", "H", "H", "H", "H", "H" ]
[ 13, 3, 14, 14, 1, 1, 1, 1, 1, 1 ]
[ [ 0.15718438, 2.08634311, 0.23468521 ], [ 0.21806089, -3.03480955, 1.80307991 ], [ 3.71863954, -0.71627593, -0.2776701 ], [ -3.76344368, -0.66452734, -0.23564096 ], [ -0.96700419, 4.21847559, 2.01500362 ], [ -2.76116224, 1.64511...
0
1
10
4
1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 2, 6 ], [ 2, 7 ], [ 3, 5 ], [ 3, 8 ], [ 3, 9 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ] ]
0.079774
0.010182
0.013041
0.943271
0.939953
0.941399
0.943285
0.936879
0.940658
0.925185
0.921867
0.923314
0.925199
0.918793
0.922572
0.881422
0.969837
0.972044
0.965693
0.969656
null
null
1.520353
1.166297
0.937422
0.938072
0.93663
0.937345
0.93542
0.93601
0.937331
0.937981
0.936539
0.937254
0.935329
0.935919
0.962541
0.955767
0.952082
0.948532
0.949003
0.952085
0.947453
0.948879
0.949427
0.945877
0.946349
0.94943
0.944798
0.946225
0.948699
0.910513
0.925435
0.948239
0.909888
0.925196
0.93811
0.899924
0.914846
0.93765
0.899299
0.914608
0.945312
0.942513
0.955142
0.944936
0.942396
0.949486
0.943061
0.940777
0.90796
0.922032
0.940324
0.90739
0.92168
0.984575
0.980363
0.983295
0.984393
0.979428
0.983071
0.952459
0.947147
0.950223
0.952449
0.945505
0.949885
0.946554
0.942342
0.945274
0.946372
0.941407
0.94505
0.704895
0.012328
0.228057
0.000032
03323eb981cbaf3d312013d0d7789cc03f72038b
CH3OPS
[ "C", "P", "S", "O", "H", "H", "H" ]
[ 6, 15, 16, 8, 1, 1, 1 ]
[ [ 2.85936217, 2.1205822, 0.03434696 ], [ 2.16858638, -0.92569382, -0.02385266 ], [ -1.83145473, -1.1084363, 0.0151067 ], [ -2.89323823, 1.86674342, 0.08441337 ], [ 4.83860828, 2.63756711, 0.00902023 ], [ 1.49833779, 3.6416142, ...
0
1
7
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.102091
0.02113
0.030565
0.886795
0.869805
0.883073
0.886735
0.86475
0.882775
0.874867
0.857877
0.871145
0.874806
0.852822
0.870846
0.8391
0.896852
0.885382
0.892944
0.896718
0.880944
0.892456
1.4422
1.191783
0.89003
0.869316
0.886895
0.889943
0.86572
0.886841
0.889993
0.869279
0.886858
0.889907
0.865683
0.886804
0.865191
0.882028
0.892775
0.873607
0.888712
0.892709
0.871533
0.888713
0.891051
0.871882
0.886988
0.890985
0.869809
0.886989
0.887629
0.832645
0.866815
0.887483
0.834332
0.867236
0.881643
0.826659
0.86083
0.881497
0.828347
0.86125
0.884417
0.894596
0.885457
0.891563
0.89443
0.878508
0.890731
0.877792
0.825387
0.859519
0.87762
0.826975
0.859838
0.900358
0.882356
0.896968
0.900235
0.880699
0.896806
0.891147
0.871871
0.887619
0.891078
0.868281
0.887344
0.881954
0.863952
0.878565
0.881831
0.862295
0.878402
0.569669
0.026933
0.284588
0.003226
03336fe7613b5dd3b86f82daee3345bc3b4ed53a
AlBH3MgN
[ "B", "Mg", "Al", "N", "H", "H", "H" ]
[ 5, 12, 13, 7, 1, 1, 1 ]
[ [ 1.56818389, 2.39395093, 0.69400817 ], [ 3.81960378, -1.13503292, 0.04036932 ], [ -1.48881737, 0.47242299, -0.6155767 ], [ -4.34004499, -0.93008356, 0.49668009 ], [ 2.71765872, 3.82543674, -0.65035912 ], [ -5.09266234, -0.65698...
0
1
7
4
1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 3, 5 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 2, 3 ] ]
0.033955
0.02641
0.034356
0.695509
0.691198
0.691539
0.695513
0.692259
0.69168
0.686215
0.681905
0.682245
0.686219
0.682965
0.682386
0.65725
0.707723
0.710428
0.705644
0.70766
0.710123
0.705296
1.07923
1.058979
0.6902
0.68636
0.688797
0.690155
0.687777
0.688899
0.690107
0.686266
0.688704
0.690061
0.687684
0.688806
0.690829
0.702042
0.710042
0.707293
0.706165
0.710035
0.708837
0.706406
0.708721
0.705972
0.704845
0.708714
0.707517
0.705086
0.701157
0.672546
0.684273
0.703039
0.678027
0.686612
0.695661
0.66705
0.678777
0.697543
0.672531
0.681116
0.697528
0.688146
0.693541
0.686302
0.688083
0.693221
0.686012
0.691605
0.665549
0.676914
0.691755
0.671044
0.679233
0.704569
0.69964
0.701135
0.704511
0.702279
0.701343
0.687342
0.683626
0.683856
0.687364
0.685142
0.68401
0.685503
0.680574
0.68207
0.685446
0.683213
0.682277
0.458198
0.0239
0.213563
0.001867
033439e0e36076cd01a5aced1856df64ecaf9d84
CH2OSSi
[ "C", "Si", "O", "S", "H", "H" ]
[ 6, 14, 8, 16, 1, 1 ]
[ [ 0.38185218, 3.20160611, 0.27144177 ], [ -0.92990068, 0.25270985, -0.2000302 ], [ -3.61794619, -1.15539792, 0.1370587 ], [ 2.60461926, -0.97678234, 0.03967525 ], [ 1.21715063, 4.38215127, -1.18388823 ], [ -5.15910009, -0.193996...
0
1
6
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 2, 5 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ] ]
0.033239
0.029012
0.036558
0.781384
0.76256
0.778023
0.78128
0.758758
0.777531
0.770798
0.751973
0.767437
0.770694
0.748172
0.766944
0.748281
0.802402
0.78799
0.799387
0.802241
0.78386
0.79869
1.353234
1.048308
0.786038
0.765568
0.78386
0.785923
0.762883
0.783608
0.786001
0.765531
0.783823
0.785886
0.762846
0.783571
0.755886
0.787911
0.798925
0.779972
0.795488
0.798814
0.778256
0.795261
0.797459
0.778507
0.794022
0.797348
0.776791
0.793796
0.788824
0.736605
0.771447
0.788661
0.739096
0.771655
0.782621
0.730402
0.765244
0.782459
0.732893
0.765452
0.790274
0.787333
0.775671
0.784988
0.78713
0.770242
0.783997
0.780076
0.729761
0.764851
0.779874
0.732136
0.76494
0.796763
0.77554
0.79369
0.796606
0.774536
0.793368
0.782567
0.761383
0.779261
0.782443
0.758757
0.778778
0.776744
0.755522
0.773672
0.776588
0.754518
0.77335
0.515476
0.028812
0.243826
0.00216
0334a9594475a7fd6a254dc4f384714e8e98af93
BCH3N2O
[ "B", "N", "N", "C", "O", "H", "H", "H" ]
[ 5, 7, 7, 6, 8, 1, 1, 1 ]
[ [ 3.90840423, 0.80297053, 0.0000438 ], [ 1.38814296, 0.25082107, -0.00002404 ], [ -0.50031068, -2.48370685, -0.00000419 ], [ -1.06143351, -0.18218682, -0.00000312 ], [ -3.00610675, 1.37543665, 0.00000914 ], [ 5.45957438, -0.8167...
0
1
8
5
1
[ [ 0, 1 ], [ 0, 5 ], [ 0, 6 ], [ 1, 3 ], [ 2, 3 ], [ 3, 4 ], [ 4, 7 ] ]
[ [ 0, 1 ], [ 1, 3 ], [ 2, 3 ], [ 3, 4 ] ]
0.101256
0.02604
0.034494
1.169213
1.180028
1.166007
1.168972
1.172107
1.165461
1.161052
1.171867
1.157846
1.160811
1.163946
1.1573
1.138932
1.168595
1.180769
1.165952
1.168325
1.173174
1.164858
1.811338
1.83498
1.160455
1.170175
1.160333
1.160182
1.164579
1.160252
1.16039
1.17011
1.160268
1.160116
1.164513
1.160187
1.152568
1.16984
1.172928
1.181375
1.16931
1.172709
1.176547
1.16888
1.171633
1.18008
1.168015
1.171414
1.175252
1.167585
1.168898
1.13762
1.14802
1.172181
1.140063
1.151514
1.165475
1.134196
1.144597
1.168758
1.13664
1.148091
1.15641
1.165281
1.186066
1.163619
1.164876
1.176496
1.162552
1.15147
1.124811
1.133973
1.151284
1.126275
1.137257
1.165349
1.17341
1.162382
1.165176
1.168873
1.161844
1.162815
1.173038
1.160413
1.162621
1.165801
1.159603
1.155848
1.163909
1.152881
1.155675
1.159372
1.152343
0.723915
0.039687
0.386944
0.005864
0334e026b0e1d78d7975568fcf751107bd1c1aee
BCH4NaSi
[ "B", "Si", "C", "Na", "H", "H", "H", "H" ]
[ 5, 14, 6, 11, 1, 1, 1, 1 ]
[ [ 0.86321205, 2.38609709, 0.00015928 ], [ -2.46502935, 0.72789972, -0.00004362 ], [ -2.64550717, -2.54012196, 0.00005878 ], [ 4.38154417, -0.66945065, -0.00005101 ], [ 0.94659942, 4.64575039, 0.00003062 ], [ -5.03028269, 1.90915...
0
1
8
4
1
[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 5 ], [ 2, 6 ], [ 2, 7 ] ]
[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ] ]
0.027516
0.015838
0.020009
0.901462
0.90067
0.900107
0.901419
0.899336
0.899906
0.889058
0.888266
0.887703
0.889016
0.886933
0.887503
0.873333
0.910984
0.916825
0.908633
0.91082
0.914372
0.908121
1.325187
1.150797
0.897169
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0.017922
0.218033
0.002991
03353d6ca100867b8071ce625c67bc6167a42750
C2H9PSi
[ "C", "C", "P", "Si", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ 6, 6, 15, 14, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.07694059, 0.4657132, 0.16281531 ], [ 2.32926252, 1.28802947, -0.1765736 ], [ 0.11293025, -1.47984879, -0.13632742 ], [ -3.59379215, 0.63526336, 0.06019938 ], [ 6.34724414, 2.08688747, 0.04659688 ], [ 5.63518918, -0.8882385, ...
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0.186999
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1.61665
1.634033
1.70083
1.697954
1.699251
1.70055
1.695245
1.698672
1.682743
1.680246
1.680734
1.682631
1.675998
1.680101
1.674133
1.671257
1.672554
1.673853
1.668548
1.671975
1.269655
0.019042
0.375836
0.003916
033702222c164ddebd692418290ab2543f076c4d
BCH3OSi
[ "C", "Si", "B", "O", "H", "H", "H" ]
[ 6, 14, 5, 8, 1, 1, 1 ]
[ [ 3.65642613, 0.3446412, 0.00025248 ], [ 0.60581964, -0.61746143, -0.00021119 ], [ -2.99273064, -0.87274979, 0.00026692 ], [ -2.01333858, 1.45005235, -0.00007583 ], [ 5.17012483, -1.02469509, 0.00011084 ], [ 4.17347061, 2.321757...
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1
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1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 6 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]
0.104768
0.017214
0.023686
1.017429
1.015677
1.015317
1.017289
1.009812
1.014756
1.008625
1.006873
1.006513
1.008485
1.001008
1.005952
0.987882
1.030482
1.033121
1.028281
1.030275
1.026964
1.02739
1.504296
1.369983
1.025069
1.024573
1.024734
1.024933
1.019774
1.024489
1.025012
1.024517
1.024677
1.024876
1.019717
1.024432
1.018469
1.0299
1.033083
1.030918
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1.026932
1.030517
1.031815
1.02965
1.029589
1.031677
1.025664
1.029249
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0.993657
1.007304
1.023084
0.992481
1.007272
1.018399
0.988875
1.002521
1.018302
0.987699
1.002489
1.019596
1.023383
1.033069
1.023008
1.023152
1.02518
1.022025
1.016702
0.989436
1.003147
1.016573
0.987893
1.003015
1.032052
1.029804
1.030566
1.031858
1.026258
1.030179
1.02039
1.018883
1.01868
1.020252
1.013755
1.018089
1.017283
1.015035
1.015797
1.017089
1.011489
1.01541
0.741659
0.024045
0.24943
0.004462
03372ef7ff7adc3b66728b6add67e52d1d373ac2
Al2CH7P
[ "Al", "C", "Al", "P", "H", "H", "H", "H", "H", "H", "H" ]
[ 13, 6, 13, 15, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.05963909, 1.02446196, 0.00660837 ], [ 2.72936488, -2.45334088, 0.02576719 ], [ -0.21637641, -0.18729065, -0.03963862 ], [ -4.60581386, 0.19596209, 0.12277385 ], [ 6.4051426, 2.83964183, 0.05109539 ], [ 1.59267013, 1.75591484...
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1
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1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 4 ], [ 0, 5 ], [ 0, 8 ], [ 1, 2 ], [ 1, 6 ], [ 1, 7 ], [ 2, 3 ], [ 2, 5 ], [ 2, 8 ], [ 3, 9 ], [ 3, 10 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 2, 3 ] ]
0.161135
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1.219072
1.215095
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1.25394
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1.248465
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1.2131
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1.216285
1.220002
1.219991
1.212954
1.219329
1.244362
1.235066
1.232787
1.228561
1.230063
1.232738
1.226825
1.229813
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1.225891
1.227394
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1.224156
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1.187198
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1.218702
1.177168
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1.218666
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1.221938
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1.225127
1.219029
1.183197
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1.182086
1.197768
1.262043
1.257936
1.260393
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1.234675
1.231105
1.232674
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1.228259
1.232157
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1.22601
1.227404
1.22191
1.22557
0.91236
0.016911
0.2918
0.000867
03374e00eb94b274551beaf940135ffc275d07fe
HLiMgN2
[ "Li", "N", "N", "Mg", "H" ]
[ 3, 7, 7, 12, 1 ]
[ [ 4.3885551, 0.00071434, 0.00024642 ], [ 1.18240623, 1.2045853, -0.00008282 ], [ 1.18522315, -1.20359037, -0.00008204 ], [ -2.42935306, -0.00127167, -0.0000207 ], [ -5.63200217, 0.01146736, 0.00106771 ] ]
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1
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[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 3, 4 ] ]
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0.02507
0.035964
0.044335
0.46269
0.467258
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0.460471
0.459163
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0.453218
0.45682
0.454457
0.453149
0.421326
0.462414
0.467051
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0.462474
null
null
0.682251
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0.456261
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0.451481
0.4527
0.45502
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0.444778
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0.46814
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0.462912
0.463144
0.461014
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0.457864
0.457625
0.217129
0.020225
0.218845
0.002071
0337b28197da70a6dcf272e4b8f5b8f3a4b4fb86
C2H3NSi
[ "N", "Si", "C", "C", "H", "H", "H" ]
[ 7, 14, 6, 6, 1, 1, 1 ]
[ [ 2.8229009, 1.58546708, 0.00005454 ], [ 1.25872222, -1.2471739, -0.0000075 ], [ -2.01725505, 0.04112118, 0.00003685 ], [ -4.25621282, 0.51774576, -0.00012272 ], [ 2.02382475, 3.31662204, -0.00049269 ], [ 4.72655088, 1.6633308, ...
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1
7
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.095779
0.016934
0.023838
1.072347
1.065052
1.068444
1.072313
1.064085
1.068549
1.062776
1.055481
1.058873
1.062743
1.054514
1.058979
1.028069
1.072372
1.071214
1.068988
1.072256
1.069204
1.068682
1.602096
1.399
1.072683
1.067277
1.071378
1.072565
1.067196
1.071608
1.072636
1.06723
1.071331
1.072518
1.067149
1.071561
1.056724
1.06233
1.06752
1.060662
1.06364
1.067505
1.060581
1.063796
1.066097
1.059238
1.062216
1.066082
1.059158
1.062372
1.076785
1.038466
1.057169
1.078458
1.042933
1.059385
1.072116
1.033797
1.0525
1.073789
1.038264
1.054716
1.071042
1.075776
1.079651
1.073715
1.075644
1.076746
1.073421
1.063062
1.028774
1.046395
1.062984
1.03317
1.048547
1.079684
1.072521
1.076612
1.079532
1.07396
1.076552
1.069369
1.063869
1.066222
1.069346
1.063274
1.066177
1.065645
1.058482
1.062572
1.065493
1.05992
1.062513
0.7539
0.025415
0.286854
0.004873
033a0a40976a78ff3d638c4e9cf38e081dd86aa1
BBeH2LiN2
[ "Be", "Li", "N", "B", "N", "H", "H" ]
[ 4, 3, 7, 5, 7, 1, 1 ]
[ [ 2.46299639, 2.11956813, 0.02170307 ], [ 3.06645468, -2.21865759, 0.73648357 ], [ -0.46934597, 1.48951245, -0.28570296 ], [ -2.36722579, 0.03624538, 0.61382962 ], [ -0.42076612, -1.622598, -0.52970888 ], [ -4.32351925, -0.04439...
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1
7
5
1
[ [ 0, 1 ], [ 0, 2 ], [ 1, 4 ], [ 2, 3 ], [ 2, 4 ], [ 3, 4 ], [ 3, 5 ], [ 4, 6 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 1, 4 ], [ 2, 3 ], [ 2, 4 ], [ 3, 4 ] ]
0.044293
0.024715
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0.824043
0.824484
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0.824106
0.820711
0.818627
0.814161
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0.808803
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0.810829
0.808745
0.778366
0.817883
0.823249
0.815132
0.81786
null
null
1.205448
1.293732
0.819355
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0.816439
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0.81648
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0.820509
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0.814831
0.820406
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0.779602
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0.818408
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0.777088
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0.80666
0.51346
0.026229
0.263579
0.005839
033e95cf689bf7369e89ae15c4c268dc967e6ee7
CH4S2Si
[ "C", "S", "Si", "S", "H", "H", "H", "H" ]
[ 6, 16, 14, 16, 1, 1, 1, 1 ]
[ [ 0.22478323, 2.56947487, 0.69393517 ], [ -2.71216376, 0.79527344, -0.28852873 ], [ -0.34319034, -2.30129704, 0.22201237 ], [ 2.83736422, 0.39174336, -0.20830195 ], [ 0.35927373, 2.50443209, 2.76018482 ], [ 0.09658891, -3.132532...
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0.081546
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0.874652
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0.863183
0.882102
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0.856405
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0.837113
0.92671
0.907614
0.92228
0.926615
0.901951
0.921449
1.449605
1.09689
0.907687
0.885814
0.906633
0.907615
0.880834
0.90617
0.90765
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0.907578
0.880796
0.906132
0.897768
0.909691
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0.89363
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0.845438
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0.937862
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0.910267
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0.887614
0.914085
0.906341
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0.905234
0.906254
0.878746
0.904804
0.625062
0.02437
0.257838
0.001759
0340cadbae16ceee281b1fb4bd8c862e39ad5008
H4NPSi
[ "N", "P", "Si", "H", "H", "H", "H" ]
[ 7, 15, 14, 1, 1, 1, 1 ]
[ [ 0.22885831, 2.31302889, 0 ], [ -2.08922892, -0.55844384, 0 ], [ 1.92439686, -0.72344067, 0 ], [ 0.22218573, 3.40192588, -1.57133642 ], [ 0.22218445, 3.40192841, 1.5713347 ], [ 3.58198224, -0.84829049, 2.26063371 ], [ ...
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1
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3
1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 2, 5 ], [ 2, 6 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ] ]
0.08382
0.015045
0.021532
0.776705
0.763339
0.773249
0.776759
0.76134
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0.765726
0.75236
0.76227
0.765779
0.75036
0.762437
0.714932
0.784825
0.775358
0.779843
0.784777
0.773052
0.779526
1.26484
1.038172
0.777352
0.76233
0.775043
0.777317
0.761469
0.775386
0.777337
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0.731507
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0.770221
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0.77807
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0.780932
0.773997
0.778496
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0.772166
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0.773005
0.503979
0.016555
0.248333
0.001354
0340cd311f0fd06213ff6b2eee1d6cded5e2f465
BeC3H2O
[ "Be", "O", "C", "C", "C", "H", "H" ]
[ 4, 8, 6, 6, 6, 1, 1 ]
[ [ 0.01438126, 0.08939161, 0.00024105 ], [ -2.67768355, 0.31791247, -0.00002013 ], [ -4.99432772, -0.48485302, -0.00009143 ], [ 5.3687029, -0.09506697, -0.00028315 ], [ 3.08333543, -0.00384657, 0.00037464 ], [ -6.18037389, 1.2741...
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1
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5
1
[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 2, 5 ], [ 3, 4 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 3, 4 ] ]
0.02882
0.017877
0.025302
1.123296
1.129675
1.117982
1.123419
1.123924
1.117659
1.116278
1.122657
1.110964
1.116401
1.116906
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1.118933
1.111175
0.816757
0.028064
0.264331
0.007151
0343eb922230a057d1853c402ee9b6653d6c6395
BeH3OPSi
[ "Be", "P", "O", "Si", "H", "H", "H" ]
[ 4, 15, 8, 14, 1, 1, 1 ]
[ [ 1.33359951, 2.87988989, 0.53741028 ], [ -1.42517263, 0.39724182, -0.31864878 ], [ -3.7603677, -0.97659762, 0.43544283 ], [ 3.05203698, -0.68851014, 0.02843138 ], [ -1.07399449, 0.72560701, -2.99603904 ], [ 3.70473834, -2.01648...
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0.714368
0.460685
0.023076
0.224871
0.001918
0344291ae37c2421c22372f5766824916b7f3bd7
BCH4NO
[ "C", "N", "B", "O", "H", "H", "H", "H" ]
[ 6, 7, 5, 8, 1, 1, 1, 1 ]
[ [ 3.34123655, 0.74908978, 0.00003087 ], [ 1.19664183, -0.99105932, -0.00021922 ], [ -1.30324445, -0.25635733, 0.00035104 ], [ -3.49500928, 0.43041497, -0.00011268 ], [ 4.51203999, 0.4884366, -1.67719197 ], [ 4.51015874, 0.490675...
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1
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[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.218369
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1.274249
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1.279487
1.270386
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1.229501
1.269656
1.287148
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1.857144
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1.267173
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1.264137
1.267495
1.275296
1.263872
0.927921
0.023405
0.310226
0.006015
0346532aca2739527e8be2e98532fabd7f27f347
H2N2P2
[ "N", "N", "P", "P", "H", "H" ]
[ 7, 7, 15, 15, 1, 1 ]
[ [ 4.45919084, 0.36383978, 0.00176969 ], [ 2.23951577, 1.11933116, -0.00206304 ], [ 0.02822198, -1.4640354, -0.00035579 ], [ -3.08566393, 0.77474415, 0.00039051 ], [ 5.60675156, 1.94593736, 0.00058892 ], [ -4.71572893, -1.3694577...
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1
6
4
1
[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 3, 5 ] ]
[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]
0.050695
0.04058
0.048204
0.674344
0.663164
0.671349
0.674744
0.660293
0.672276
0.663641
0.652462
0.660647
0.664041
0.64959
0.661574
0.62096
0.675581
0.667055
0.672313
0.675878
0.664312
0.672598
1.192895
1.06389
0.665035
0.648277
0.661484
0.665264
0.64725
0.662664
0.665002
0.648244
0.661451
0.665232
0.647217
0.662632
0.630571
0.646328
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0.641582
0.652402
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0.641444
0.653468
0.654555
0.640042
0.650862
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0.606655
0.640897
0.665174
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0.649964
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0.609807
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0.660592
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0.659218
0.305582
0.031542
0.317218
0.002245
03467334f06a77efe532d44c5d72280434117f76
Al2BH4NO
[ "B", "N", "Al", "Al", "O", "H", "H", "H", "H" ]
[ 5, 7, 13, 13, 8, 1, 1, 1, 1 ]
[ [ 2.10816935, 2.77650257, 0.00085258 ], [ 0.79043493, 0.50825389, -0.00028855 ], [ 3.90872829, -1.15789928, 0.00027065 ], [ -2.52021979, -0.00027211, -0.00179074 ], [ -5.47869515, -0.61679879, 0.00200744 ], [ 4.46384251, 2.53374...
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1
9
5
1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 5 ], [ 0, 6 ], [ 1, 2 ], [ 1, 3 ], [ 2, 7 ], [ 2, 8 ], [ 3, 4 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 3 ], [ 3, 4 ] ]
0.116876
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1.148855
1.146214
1.145298
1.148626
1.142941
1.144721
1.135321
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1.131763
1.135091
1.129406
1.131186
1.099761
1.16583
1.163896
1.161512
1.165473
1.158475
1.159844
1.840335
1.769023
1.147678
1.14476
1.14826
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1.118848
1.133786
1.152742
1.151605
1.163333
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1.1263
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1.167447
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1.166188
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1.154387
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1.154207
1.149692
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1.144727
1.147873
1.143468
1.144681
0.82155
0.027126
0.302544
0.001523
03476ee5a56d14a818d3b919bf880989c6a6bee9
CH3Li2P
[ "C", "Li", "Li", "P", "H", "H", "H" ]
[ 6, 3, 3, 15, 1, 1, 1 ]
[ [ 1.55551548, 0.21686016, 0.786526 ], [ 0.28877133, 3.4397231, -0.4472145 ], [ 4.42059044, -1.21588618, -0.80628948 ], [ -1.58653677, -0.61133154, 0.00007442 ], [ 1.71171897, 0.0686816, 2.8473079 ], [ -1.48106629, -1.2482969, ...
0
1
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1
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 0, 4 ], [ 1, 3 ], [ 1, 6 ], [ 3, 5 ], [ 3, 6 ] ]
[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 3 ] ]
0.06068
0.017459
0.023172
0.69206
0.686744
0.688183
0.692402
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0.675191
0.67663
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0.675996
0.677274
0.641664
0.697915
0.703659
0.696233
0.698174
null
null
1.084308
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