{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "P-1"
}
"basis-atom-coordinates" {
"source-value" [
[
0.215533
0.022132
0.592621
]
[
0.784467
0.977868
0.407379
]
[
0.304681
0.552243
0.135375
]
[
0.695319
0.447757
0.864625
]
[
0.326105
0.14314
0.868012
]
[
0.673895
0.85686
0.131988
]
[
0.845776
0.760577
0.598098
]
[
0.154224
0.239423
0.401902
]
[
0.184643
0.421735
0.895596
]
[
0.815357
0.578265
0.104404
]
[
0.339202
0.64012
0.884321
]
[
0.660798
0.35988
0.115679
]
[
0.832383
0.149244
0.89567
]
[
0.167617
0.850756
0.10433
]
[
0.678871
0.940258
0.881148
]
[
0.321129
0.059742
0.118852
]
[
0.807187
0.055363
0.163331
]
[
0.192813
0.944637
0.836669
]
[
0.16716
0.334054
0.161962
]
[
0.83284
0.665946
0.838038
]
[
0.356289
0.237918
0.601572
]
[
0.643711
0.762082
0.398428
]
[
0.706656
0.03998
0.598136
]
[
0.293344
0.96002
0.401864
]
[
0.865346
0.245337
0.593973
]
[
0.134654
0.754663
0.406027
]
[
0.705589
0.536164
0.603178
]
[
0.294411
0.463836
0.396822
]
[
0.355425
0.734579
0.598254
]
[
0.644575
0.265421
0.401746
]
[
0.199858
0.530494
0.596014
]
[
0.800142
0.469506
0.403986
]
[
0.610283
0.616161
0.855135
]
[
0.389717
0.383839
0.144865
]
[
0.9499
0.494095
0.859213
]
[
0.0501
0.505905
0.140787
]
[
0.718195
0.799863
0.851578
]
[
0.281805
0.200137
0.148422
]
[
0.825139
0.609159
0.989159
]
[
0.174861
0.390841
0.010841
]
[
0.195301
0.480196
0.707207
]
[
0.804699
0.519804
0.292793
]
[
0.372221
0.494316
0.859511
]
[
0.627779
0.505684
0.140489
]
[
0.340715
0.704275
0.710707
]
[
0.659285
0.295725
0.289293
]
[
0.30538
0.800515
0.852848
]
[
0.69462
0.199485
0.147152
]
[
0.826198
0.100896
0.010848
]
[
0.173802
0.899104
0.989152
]
[
0.843275
0.221701
0.704643
]
[
0.156725
0.778299
0.295357
]
[
0.588771
0.016261
0.145757
]
[
0.411229
0.983739
0.854243
]
[
0.052676
0.068364
0.142923
]
[
0.947324
0.931636
0.857077
]
[
0.805547
0.010685
0.277294
]
[
0.194453
0.989315
0.722706
]
[
0.928243
0.897465
0.143009
]
[
0.071757
0.102535
0.856991
]
[
0.770731
0.289786
0.868233
]
[
0.229269
0.710214
0.131767
]
[
0.350658
0.897416
0.140422
]
[
0.649342
0.102584
0.859578
]
[
0.702123
0.99663
0.711743
]
[
0.297877
0.00337
0.288257
]
[
0.332812
0.101528
0.006744
]
[
0.667188
0.898472
0.993256
]
[
0.851706
0.696602
0.723884
]
[
0.148294
0.303398
0.276116
]
[
0.924823
0.334743
0.141281
]
[
0.075177
0.665257
0.858719
]
[
0.74932
0.700258
0.131412
]
[
0.25068
0.299742
0.868588
]
[
0.334124
0.604602
0.996252
]
[
0.665876
0.395398
0.003748
]
[
0.040902
0.44808
0.427343
]
[
0.959098
0.55192
0.572657
]
[
0.563101
0.428948
0.414228
]
[
0.436899
0.571052
0.585772
]
[
0.229398
0.59979
0.440063
]
[
0.770602
0.40021
0.559937
]
[
0.299589
0.405824
0.557057
]
[
0.700411
0.594176
0.442943
]
[
0.863517
0.298938
0.429847
]
[
0.136483
0.701062
0.570153
]
[
0.441746
0.090052
0.584395
]
[
0.558254
0.909948
0.415605
]
[
0.622182
0.702776
0.572776
]
[
0.377818
0.297224
0.427224
]
[
0.623623
0.227638
0.565865
]
[
0.376377
0.772362
0.434135
]
[
0.295364
0.878967
0.559663
]
[
0.704636
0.121033
0.440337
]
[
0.339378
0.218541
0.711697
]
[
0.660622
0.781459
0.288303
]
[
0.110531
0.241979
0.566881
]
[
0.889469
0.758021
0.433119
]
[
0.925075
0.095074
0.581354
]
[
0.074925
0.904926
0.418646
]
[
0.774106
0.921462
0.563466
]
[
0.225894
0.078538
0.436534
]
[
0.287218
0.515017
0.28599
]
[
0.712782
0.484983
0.71401
]
]
}
"species" {
"source-value" [
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
]
}
"cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"temperature" {
"source-value" 0
"source-unit" "K"
}
"a" {
"source-value" 7.58790603047
"source-unit" "angstrom"
}
"b" {
"source-value" 13.389147495
"source-unit" "angstrom"
}
"c" {
"source-value" 16.0181517709
"source-unit" "angstrom"
}
"alpha" {
"source-value" 72.7258135795
"source-unit" "degree"
}
"beta" {
"source-value" 83.327387443
"source-unit" "degree"
}
"gamma" {
"source-value" 74.0993018333
"source-unit" "degree"
}
}