{
"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" [
[
0.480679
0.390469
0.752507
]
[
0.519321
0.890469
0.747493
]
[
0.519321
0.609531
0.247493
]
[
0.480679
0.109531
0.252507
]
[
0.84885
0.24158
0.081702
]
[
0.15115
0.74158
0.418298
]
[
0.15115
0.75842
0.918298
]
[
0.84885
0.25842
0.581702
]
[
0.914623
0.307109
0.166406
]
[
0.085377
0.807109
0.333594
]
[
0.085377
0.692891
0.833594
]
[
0.914623
0.192891
0.666406
]
[
0.823968
0.308974
0.741278
]
[
0.176032
0.808974
0.758722
]
[
0.176032
0.691026
0.258722
]
[
0.823968
0.191026
0.241278
]
[
0.835381
0.352683
0.852624
]
[
0.164619
0.852683
0.647376
]
[
0.164619
0.647317
0.147376
]
[
0.835381
0.147317
0.352624
]
[
0.514516
0.301236
0.907687
]
[
0.485484
0.801236
0.592313
]
[
0.485484
0.698764
0.092313
]
[
0.514516
0.198764
0.407687
]
[
0.286033
0.339208
0.896061
]
[
0.713967
0.839208
0.603939
]
[
0.713967
0.660792
0.103939
]
[
0.286033
0.160792
0.396061
]
[
0.477011
0.399335
0.940107
]
[
0.522989
0.899335
0.559893
]
[
0.522989
0.600665
0.059893
]
[
0.477011
0.100665
0.440107
]
[
0.47418
0.552237
0.757784
]
[
0.52582
0.052237
0.742216
]
[
0.52582
0.447763
0.242216
]
[
0.47418
0.947763
0.257784
]
[
0.524136
0.516335
0.87184
]
[
0.475864
0.016335
0.62816
]
[
0.475864
0.483665
0.12816
]
[
0.524136
0.983665
0.37184
]
[
0.703654
0.51985
0.79626
]
[
0.296346
0.01985
0.70374
]
[
0.296346
0.48015
0.20374
]
[
0.703654
0.98015
0.29626
]
[
0.51853
0.232613
0.713859
]
[
0.48147
0.732613
0.786141
]
[
0.48147
0.767387
0.286141
]
[
0.51853
0.267387
0.213859
]
[
0.284805
0.250978
0.735475
]
[
0.715195
0.750978
0.764525
]
[
0.715195
0.749022
0.264525
]
[
0.284805
0.249022
0.235475
]
[
0.356067
0.275162
0.625141
]
[
0.643933
0.775162
0.874859
]
[
0.643933
0.724838
0.374859
]
[
0.356067
0.224838
0.125141
]
[
0.556499
0.487671
0.612429
]
[
0.443501
0.987671
0.887571
]
[
0.443501
0.512329
0.387571
]
[
0.556499
0.012329
0.112429
]
[
0.677075
0.400879
0.60211
]
[
0.322925
0.900879
0.89789
]
[
0.322925
0.599121
0.39789
]
[
0.677075
0.099121
0.10211
]
[
0.435334
0.404927
0.564992
]
[
0.564666
0.904927
0.935008
]
[
0.564666
0.595073
0.435008
]
[
0.435334
0.095073
0.064992
]
[
0.169775
0.492445
0.719429
]
[
0.830225
0.992445
0.780571
]
[
0.830225
0.507555
0.280571
]
[
0.169775
0.007555
0.219429
]
[
0.087512
0.407271
0.767243
]
[
0.912488
0.907271
0.732757
]
[
0.912488
0.592729
0.232757
]
[
0.087512
0.092729
0.267243
]
[
0.130493
0.409213
0.649691
]
[
0.869507
0.909213
0.850309
]
[
0.869507
0.590787
0.350309
]
[
0.130493
0.090787
0.149691
]
[
0.112066
0.149285
0.903597
]
[
0.887934
0.649285
0.596403
]
[
0.887934
0.850715
0.096403
]
[
0.112066
0.350715
0.403597
]
[
0.781432
0.136879
0.899878
]
[
0.218568
0.636879
0.600122
]
[
0.218568
0.863121
0.100122
]
[
0.781432
0.363121
0.399878
]
[
0.919865
0.446807
0.029911
]
[
0.080135
0.946807
0.470089
]
[
0.080135
0.553193
0.970089
]
[
0.919865
0.053193
0.529911
]
[
0.432062
0.354192
0.888752
]
[
0.567938
0.854192
0.611248
]
[
0.567938
0.645808
0.111248
]
[
0.432062
0.145808
0.388752
]
[
0.183482
0.428915
0.719297
]
[
0.816518
0.928915
0.780703
]
[
0.816518
0.571085
0.280703
]
[
0.183482
0.071085
0.219297
]
[
0.54326
0.424252
0.619384
]
[
0.45674
0.924252
0.880616
]
[
0.45674
0.575748
0.380616
]
[
0.54326
0.075748
0.119384
]
[
0.554544
0.50781
0.799905
]
[
0.445456
0.00781
0.700095
]
[
0.445456
0.49219
0.200095
]
[
0.554544
0.99219
0.299905
]
[
0.401798
0.273731
0.69975
]
[
0.598202
0.773731
0.80025
]
[
0.598202
0.726269
0.30025
]
[
0.401798
0.226269
0.19975
]
[
0.77618
0.356087
0.782513
]
[
0.22382
0.856087
0.717487
]
[
0.22382
0.643913
0.217487
]
[
0.77618
0.143913
0.282513
]
[
0.135098
0.225922
0.845406
]
[
0.864902
0.725922
0.654594
]
[
0.864902
0.774078
0.154594
]
[
0.135098
0.274078
0.345406
]
[
0.184179
0.158279
0.009265
]
[
0.815821
0.658279
0.490735
]
[
0.815821
0.841721
0.990735
]
[
0.184179
0.341721
0.509265
]
[
0.178837
0.072973
0.857779
]
[
0.821163
0.572973
0.642221
]
[
0.821163
0.927027
0.142221
]
[
0.178837
0.427027
0.357779
]
[
0.705241
0.141814
0.793812
]
[
0.294759
0.641814
0.706188
]
[
0.294759
0.858186
0.206188
]
[
0.705241
0.358186
0.293812
]
[
0.750024
0.054362
0.943362
]
[
0.249976
0.554362
0.556638
]
[
0.249976
0.945638
0.056638
]
[
0.750024
0.445638
0.443362
]
[
0.714004
0.207202
0.958778
]
[
0.285996
0.707202
0.541222
]
[
0.285996
0.792798
0.041222
]
[
0.714004
0.292798
0.458778
]
[
0.006983
0.436715
0.132498
]
[
0.993017
0.936715
0.367502
]
[
0.993017
0.563285
0.867502
]
[
0.006983
0.063285
0.632498
]
[
0.960706
0.375671
0.96522
]
[
0.039294
0.875671
0.53478
]
[
0.039294
0.624329
0.03478
]
[
0.960706
0.124329
0.46522
]
[
0.708007
0.472428
0.020118
]
[
0.291993
0.972428
0.479882
]
[
0.291993
0.527572
0.979882
]
[
0.708007
0.027572
0.520118
]
[
0.892648
0.247391
0.152681
]
[
0.107352
0.747391
0.347319
]
[
0.107352
0.752609
0.847319
]
[
0.892648
0.252609
0.652681
]
]
}
"species" {
"source-value" [
"Co"
"Co"
"Co"
"Co"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"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" 6.72609648
"source-unit" "angstrom"
}
"b" {
"source-value" 16.01849661
"source-unit" "angstrom"
}
"c" {
"source-value" 13.56098778
"source-unit" "angstrom"
}
"beta" {
"source-value" 95.74925845
"source-unit" "degree"
}
}