{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "P2_1/c"
}
"basis-atom-coordinates" {
"source-value" [
[
0.870906
0.906004
0.94056
]
[
0.800999
0.393321
0.891961
]
[
0.507525
0.218488
0.544949
]
[
0.471354
0.614687
0.582768
]
[
0.571422
0.580629
0.783738
]
[
0.205189
0.112939
0.24442
]
[
0.192676
0.705075
0.296526
]
[
0.428578
0.080629
0.716262
]
[
0.528646
0.114687
0.917232
]
[
0.492475
0.718488
0.955051
]
[
0.123734
0.277722
0.359793
]
[
0.142266
0.881789
0.423436
]
[
0.199001
0.893321
0.608039
]
[
0.857734
0.381789
0.076564
]
[
0.876266
0.777722
0.140207
]
[
0.129094
0.406004
0.55944
]
[
0.205189
0.387061
0.74442
]
[
0.192676
0.794925
0.796526
]
[
0.807324
0.205075
0.203474
]
[
0.794811
0.612939
0.25558
]
[
0.870906
0.593996
0.44056
]
[
0.123734
0.222278
0.859793
]
[
0.142266
0.618211
0.923436
]
[
0.800999
0.106679
0.391961
]
[
0.857734
0.118211
0.576564
]
[
0.876266
0.722278
0.640207
]
[
0.507525
0.281512
0.044949
]
[
0.471354
0.885313
0.082768
]
[
0.571422
0.919371
0.283738
]
[
0.807324
0.294925
0.703474
]
[
0.794811
0.887061
0.75558
]
[
0.428578
0.419371
0.216262
]
[
0.528646
0.385313
0.417232
]
[
0.492475
0.781512
0.455051
]
[
0.199001
0.606679
0.108039
]
[
0.129094
0.093996
0.05944
]
[
0.778601
0.12995
0.828372
]
[
0.867789
0.644971
0.998001
]
[
0.572942
0.92514
0.605384
]
[
0.477377
0.357543
0.670107
]
[
0.522623
0.857543
0.829893
]
[
0.240323
0.554234
0.439055
]
[
0.068466
0.43221
0.218752
]
[
0.427058
0.42514
0.894616
]
[
0.132211
0.144971
0.501999
]
[
0.221399
0.62995
0.671628
]
[
0.931534
0.93221
0.281248
]
[
0.759677
0.054234
0.060945
]
[
0.240323
0.945766
0.939055
]
[
0.068466
0.06779
0.718752
]
[
0.778601
0.37005
0.328372
]
[
0.867789
0.855029
0.498001
]
[
0.572942
0.57486
0.105384
]
[
0.931534
0.56779
0.781248
]
[
0.759677
0.445766
0.560945
]
[
0.477377
0.142457
0.170107
]
[
0.522623
0.642457
0.329893
]
[
0.427058
0.07486
0.394616
]
[
0.132211
0.355029
0.001999
]
[
0.221399
0.87005
0.171628
]
[
0.81973
0.535359
0.825196
]
[
0.824734
0.495443
0.981663
]
[
0.665109
0.07284
0.765147
]
[
0.568307
0.241983
0.646516
]
[
0.606176
0.443361
0.716319
]
[
0.694204
0.202517
0.875507
]
[
0.506689
0.81245
0.556039
]
[
0.636656
0.787198
0.794397
]
[
0.726426
0.741416
0.983716
]
[
0.369932
0.955481
0.430793
]
[
0.398035
0.609667
0.484157
]
[
0.282214
0.132555
0.342649
]
[
0.616875
0.938537
0.890174
]
[
0.441623
0.969061
0.637935
]
[
0.281874
0.426716
0.402899
]
[
0.111662
0.986765
0.139454
]
[
0.558377
0.469061
0.862065
]
[
0.383125
0.438537
0.609826
]
[
0.027499
0.292716
0.044534
]
[
0.121496
0.756817
0.192413
]
[
0.14424
0.317833
0.265835
]
[
0.273574
0.241416
0.516284
]
[
0.172763
0.66925
0.391144
]
[
0.363344
0.287198
0.705603
]
[
0.493311
0.31245
0.943961
]
[
0.305796
0.702517
0.624493
]
[
0.393824
0.943361
0.783681
]
[
0.955849
0.653559
0.073028
]
[
0.431693
0.741983
0.853484
]
[
0.091697
0.880585
0.325495
]
[
0.334891
0.57284
0.734853
]
[
0.029422
0.555241
0.257536
]
[
0.87695
0.021384
0.020174
]
[
0.175266
0.995443
0.518337
]
[
0.12305
0.521384
0.479826
]
[
0.970578
0.055241
0.242464
]
[
0.908303
0.380585
0.174505
]
[
0.369932
0.544519
0.930793
]
[
0.398035
0.890333
0.984157
]
[
0.044151
0.153559
0.426972
]
[
0.282214
0.367445
0.842649
]
[
0.827237
0.16925
0.108856
]
[
0.18027
0.035359
0.674804
]
[
0.281874
0.073284
0.902899
]
[
0.111662
0.513235
0.639454
]
[
0.85576
0.817833
0.234165
]
[
0.027499
0.207284
0.544534
]
[
0.121496
0.743183
0.692413
]
[
0.878504
0.256817
0.307587
]
[
0.972501
0.792716
0.455466
]
[
0.14424
0.182167
0.765835
]
[
0.888338
0.486765
0.360546
]
[
0.718126
0.926716
0.097101
]
[
0.81973
0.964641
0.325196
]
[
0.172763
0.83075
0.891144
]
[
0.717786
0.632555
0.157351
]
[
0.955849
0.846441
0.573028
]
[
0.601965
0.109667
0.015843
]
[
0.630068
0.455481
0.069207
]
[
0.091697
0.619415
0.825495
]
[
0.029422
0.944759
0.757536
]
[
0.87695
0.478616
0.520174
]
[
0.824734
0.004557
0.481663
]
[
0.12305
0.978616
0.979826
]
[
0.970578
0.444759
0.742464
]
[
0.665109
0.42716
0.265147
]
[
0.908303
0.119415
0.674505
]
[
0.568307
0.258017
0.146516
]
[
0.044151
0.346441
0.926972
]
[
0.606176
0.056639
0.216319
]
[
0.694204
0.297483
0.375507
]
[
0.506689
0.68755
0.056039
]
[
0.636656
0.712802
0.294397
]
[
0.827237
0.33075
0.608856
]
[
0.726426
0.758584
0.483716
]
[
0.85576
0.682167
0.734165
]
[
0.878504
0.243183
0.807587
]
[
0.972501
0.707284
0.955466
]
[
0.616875
0.561463
0.390174
]
[
0.441623
0.530939
0.137935
]
[
0.888338
0.013235
0.860546
]
[
0.718126
0.573284
0.597101
]
[
0.558377
0.030939
0.362065
]
[
0.383125
0.061463
0.109826
]
[
0.717786
0.867445
0.657351
]
[
0.601965
0.390333
0.515843
]
[
0.630068
0.044519
0.569207
]
[
0.273574
0.258584
0.016284
]
[
0.363344
0.212802
0.205603
]
[
0.493311
0.18755
0.443961
]
[
0.305796
0.797483
0.124493
]
[
0.393824
0.556639
0.283681
]
[
0.431693
0.758017
0.353484
]
[
0.334891
0.92716
0.234853
]
[
0.175266
0.504557
0.018337
]
[
0.18027
0.464641
0.174804
]
]
}
"species" {
"source-value" [
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"Co"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"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"
"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" 8.80000565
"source-unit" "angstrom"
}
"b" {
"source-value" 9.92592206
"source-unit" "angstrom"
}
"c" {
"source-value" 21.17792837
"source-unit" "angstrom"
}
"beta" {
"source-value" 105.11919412
"source-unit" "degree"
}
}