{
"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
0.5
0
]
[
0.000136
0.499798
0.833512
]
[
0.000278
0.999947
0.750026
]
[
0.999936
0.500023
0.666652
]
[
0.000002
0.000009
0.583332
]
[
0
0.5
0.5
]
[
0.999998
0.999991
0.416668
]
[
0.000064
0.499977
0.333348
]
[
0.999722
0.000053
0.249974
]
[
0.999864
0.500202
0.166488
]
[
0.767201
0.008148
0.011273
]
[
0.765341
0.510393
0.927909
]
[
0.767114
0.009125
0.844849
]
[
0.766074
0.508764
0.761453
]
[
0.765508
0.008449
0.678049
]
[
0.765646
0.508452
0.594737
]
[
0.765703
0.008429
0.511406
]
[
0.765786
0.508493
0.428056
]
[
0.765054
0.008458
0.344703
]
[
0.765893
0.508493
0.261424
]
[
0.575912
0.605635
0.056492
]
[
0.76664
0.007497
0.17789
]
[
0.577338
0.101657
0.972898
]
[
0.555492
0.32809
0.067652
]
[
0.765441
0.510309
0.094524
]
[
0.575663
0.605728
0.88984
]
[
0.560728
0.829544
0.984124
]
[
0.576296
0.102759
0.806239
]
[
0.555664
0.327983
0.901044
]
[
0.576587
0.602707
0.722921
]
[
0.559544
0.828419
0.817566
]
[
0.576708
0.102698
0.63958
]
[
0.559451
0.32921
0.734305
]
[
0.576722
0.602588
0.55623
]
[
0.559861
0.828662
0.650945
]
[
0.576696
0.102662
0.472888
]
[
0.55988
0.328837
0.567608
]
[
0.576676
0.602667
0.389568
]
[
0.439272
0.170456
0.015876
]
[
0.559901
0.828793
0.484267
]
[
0.576793
0.102319
0.306265
]
[
0.444508
0.67191
0.932348
]
[
0.559798
0.328709
0.400915
]
[
0.422662
0.898343
0.027102
]
[
0.576664
0.602593
0.222908
]
[
0.438335
0.170567
0.849245
]
[
0.5598
0.828927
0.31761
]
[
0.424088
0.394365
0.943508
]
[
0.577806
0.101801
0.139446
]
[
0.440296
0.670656
0.765703
]
[
0.559704
0.329344
0.234297
]
[
0.422194
0.898199
0.860554
]
[
0.4402
0.171073
0.68239
]
[
0.561665
0.829433
0.150755
]
[
0.423336
0.397407
0.777092
]
[
0.440202
0.671291
0.599085
]
[
0.423207
0.897681
0.693735
]
[
0.440099
0.171207
0.515733
]
[
0.423324
0.397333
0.610432
]
[
0.44012
0.671163
0.432392
]
[
0.423304
0.897338
0.527112
]
[
0.440139
0.171338
0.349055
]
[
0.423278
0.397412
0.44377
]
[
0.440549
0.67079
0.265695
]
[
0.423292
0.897302
0.36042
]
[
0.440456
0.171581
0.182434
]
[
0.423413
0.397293
0.277079
]
[
0.234659
0.489607
0.072091
]
[
0.444336
0.672017
0.098956
]
[
0.423704
0.897241
0.193761
]
[
0.232799
0.991852
0.988727
]
[
0.424337
0.394272
0.11016
]
[
0.234559
0.489691
0.905476
]
[
0.23336
0.992503
0.82211
]
[
0.234107
0.491507
0.738576
]
[
0.234946
0.991542
0.655297
]
[
0.234214
0.491507
0.571944
]
[
0.234297
0.991571
0.488594
]
[
0.234354
0.491548
0.405263
]
[
0.234492
0.991551
0.321951
]
[
0.233926
0.491236
0.238547
]
[
0.232886
0.990875
0.155151
]
[
0.877243
0.433512
0.051614
]
[
0.876303
0.936738
0.968607
]
[
0.8771
0.433496
0.884952
]
[
0.876938
0.934722
0.801426
]
[
0.877738
0.435666
0.718154
]
[
0.877746
0.935368
0.634802
]
[
0.764717
0.76435
0.083231
]
[
0.877781
0.435426
0.551483
]
[
0.759956
0.260484
0.000185
]
[
0.87779
0.935406
0.468137
]
[
0.765013
0.76426
0.916516
]
[
0.877861
0.435411
0.384789
]
[
0.758074
0.74895
0.02108
]
[
0.760147
0.260528
0.833421
]
[
0.877537
0.935439
0.301478
]
[
0.750547
0.24999
0.937645
]
[
0.761079
0.760027
0.749997
]
[
0.877814
0.435629
0.218157
]
[
0.758128
0.749323
0.854306
]
[
0.760378
0.260524
0.666692
]
[
0.877013
0.937571
0.135256
]
[
0.75618
0.248209
0.77099
]
[
0.760465
0.760429
0.583354
]
[
0.755706
0.747788
0.687594
]
[
0.760424
0.260483
0.500019
]
[
0.755688
0.247933
0.604275
]
[
0.760571
0.760496
0.41668
]
[
0.755652
0.747886
0.520952
]
[
0.623845
0.062854
0.05228
]
[
0.760234
0.260445
0.333358
]
[
0.755771
0.24784
0.437607
]
[
0.626001
0.559732
0.969505
]
[
0.760628
0.76026
0.25006
]
[
0.755651
0.747786
0.354256
]
[
0.624745
0.062603
0.88564
]
[
0.760244
0.260405
0.166784
]
[
0.755745
0.248232
0.270983
]
[
0.626638
0.560477
0.802861
]
[
0.755979
0.747524
0.187698
]
[
0.62663
0.061175
0.719488
]
[
0.75027
0.24991
0.104292
]
[
0.626658
0.560934
0.636132
]
[
0.626613
0.060981
0.552812
]
[
0.62657
0.560963
0.469482
]
[
0.626548
0.061042
0.38612
]
[
0.626784
0.560965
0.302799
]
[
0.625926
0.061268
0.219543
]
[
0.626145
0.559824
0.136131
]
[
0.373999
0.440268
0.030495
]
[
0.376155
0.937146
0.94772
]
[
0.373855
0.440176
0.863869
]
[
0.374074
0.938732
0.780457
]
[
0.373216
0.439035
0.697201
]
[
0.373452
0.938958
0.61388
]
[
0.37343
0.439037
0.530518
]
[
0.249453
0.75001
0.062355
]
[
0.373387
0.939019
0.447188
]
[
0.241926
0.25105
0.97892
]
[
0.373342
0.439066
0.363868
]
[
0.24973
0.75009
0.895708
]
[
0.240044
0.739516
0.999815
]
[
0.37337
0.938825
0.280512
]
[
0.244021
0.252476
0.812302
]
[
0.235283
0.23565
0.916769
]
[
0.373362
0.439523
0.197139
]
[
0.244255
0.751768
0.729017
]
[
0.239756
0.739595
0.833216
]
[
0.375255
0.937397
0.11436
]
[
0.244349
0.252214
0.645744
]
[
0.239372
0.23974
0.74994
]
[
0.244229
0.75216
0.562393
]
[
0.239766
0.739555
0.666642
]
[
0.244348
0.252114
0.479048
]
[
0.239429
0.239504
0.58332
]
[
0.244312
0.752067
0.395725
]
[
0.123697
0.063262
0.031393
]
[
0.239576
0.739517
0.499981
]
[
0.244294
0.252212
0.312406
]
[
0.122757
0.566488
0.948386
]
[
0.239535
0.239571
0.416646
]
[
0.24382
0.751791
0.22901
]
[
0.122987
0.062429
0.864744
]
[
0.239622
0.739476
0.333308
]
[
0.241872
0.250677
0.145694
]
[
0.122186
0.564371
0.781843
]
[
0.238921
0.239973
0.250003
]
[
0.122463
0.064561
0.698522
]
[
0.239853
0.739472
0.166579
]
[
0.122139
0.564589
0.615211
]
[
0.234987
0.23574
0.083484
]
[
0.12221
0.064594
0.531863
]
[
0.122219
0.564574
0.448517
]
[
0.122254
0.064632
0.365198
]
[
0.122262
0.564334
0.281846
]
[
0.123062
0.065278
0.198574
]
[
0.1229
0.566504
0.115048
]
]
}
"species" {
"source-value" [
"Sm"
"Sm"
"Sm"
"Sm"
"Sm"
"Sm"
"Sm"
"Sm"
"Sm"
"Sm"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
"Se"
]
}
"cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"temperature" {
"source-value" 0
"source-unit" "K"
}
"a" {
"source-value" 6.8068036
"source-unit" "angstrom"
}
"b" {
"source-value" 9.70325193
"source-unit" "angstrom"
}
"c" {
"source-value" 57.12504331
"source-unit" "angstrom"
}
"alpha" {
"source-value" 89.99607987
"source-unit" "degree"
}
"beta" {
"source-value" 89.96183199
"source-unit" "degree"
}
"gamma" {
"source-value" 88.56073263
"source-unit" "degree"
}
}