{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "P1"
}
"basis-atom-coordinates" {
"source-value" [
[
0.324169
0.212838
0.659814
]
[
0.968653
0.567025
0.76298
]
[
0.886855
0.196031
0.430444
]
[
0.883961
0.22518
0.722525
]
[
0.404358
0.163913
0.961219
]
[
0.36059
0.791773
0.397802
]
[
0.05612
0.845005
0.044243
]
[
0.327669
0.824599
0.913563
]
[
0.744405
0.469532
0.618624
]
[
0.483314
0.505011
0.994785
]
[
0.635437
0.189894
0.084281
]
[
0.912438
0.163536
0.960686
]
[
0.723571
0.114936
0.578466
]
[
0.169765
0.195068
0.835779
]
[
0.799206
0.864501
0.676805
]
[
0.163287
0.824559
0.265623
]
[
0.571554
0.837774
0.039143
]
[
0.1615
0.579274
0.603899
]
[
0.981793
0.504691
0.212726
]
[
0.498602
0.507263
0.499925
]
[
0.649947
0.920685
0.19996
]
[
0.162792
0.182788
0.302952
]
[
0.776251
0.944168
0.854037
]
[
0.948406
0.58381
0.92111
]
[
0.135555
0.241057
0.52891
]
[
0.290485
0.904652
0.582884
]
[
0.598699
0.312771
0.831398
]
[
0.331568
0.825451
0.752539
]
[
0.429153
0.614059
0.152662
]
[
0.523712
0.425515
0.305682
]
[
0.96775
0.56716
0.467423
]
[
0.714774
0.033974
0.350323
]
[
0.168917
0.100435
0.151002
]
[
0.019322
0.427334
0.065725
]
[
0.319008
0.620293
0.822971
]
[
0.591688
0.991717
0.451656
]
[
0.645417
0.336818
0.193247
]
[
0.247284
0.979111
0.992741
]
[
0.668833
0.65849
0.954038
]
[
0.490404
0.007519
0.882602
]
[
0.085412
0.163426
0.602449
]
[
0.706844
0.09393
0.79334
]
[
0.064099
0.3554
0.915741
]
[
0.886602
0.711105
0.85115
]
[
0.019764
0.869745
0.603191
]
[
0.813047
0.268217
0.514978
]
[
0.109217
0.764574
0.726377
]
[
0.317229
0.40149
0.80463
]
[
0.154414
0.654657
0.952627
]
[
0.990804
0.007384
0.883886
]
[
0.398977
0.642706
0.321343
]
[
0.120588
0.336244
0.451873
]
[
0.63836
0.260067
0.659818
]
[
0.28463
0.004421
0.510094
]
[
0.362656
0.734181
0.82529
]
[
0.230066
0.057507
0.749072
]
[
0.591383
0.315182
0.907329
]
[
0.297613
0.368559
0.273796
]
[
0.167316
0.676187
0.192781
]
[
0.690888
0.624436
0.437476
]
[
0.436279
0.011273
0.350529
]
[
0.515831
0.953081
0.619481
]
[
0.363407
0.316736
0.553473
]
[
0.822681
0.373548
0.799606
]
[
0.616027
0.737728
0.726289
]
[
0.393385
0.673832
0.079585
]
[
0.796689
0.938496
0.279062
]
[
0.55077
0.378532
0.155069
]
[
0.74724
0.983317
0.430493
]
[
0.605521
0.277337
0.364733
]
[
0.925504
0.552213
0.543529
]
[
0.025194
0.448827
0.676488
]
[
0.959771
0.023454
0.128013
]
[
0.822977
0.343737
0.035211
]
[
0.80077
0.366319
0.268575
]
[
0.630028
0.677118
0.189191
]
[
0.439849
0.662975
0.578229
]
[
0.022048
0.028517
0.356497
]
[
0.063258
0.332464
0.140095
]
[
0.90778
0.649781
0.070473
]
[
0.236145
0.044726
0.225661
]
[
0.18113
0.65587
0.452203
]
[
0.451689
0.021946
0.12189
]
[
0.303428
0.343971
0.035428
]
[
0.724142
0.025235
0.010594
]
]
}
"species" {
"source-value" [
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Fe"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"H"
"H"
"H"
"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" 5.76518251
"source-unit" "angstrom"
}
"b" {
"source-value" 7.75528852
"source-unit" "angstrom"
}
"c" {
"source-value" 21.79505897
"source-unit" "angstrom"
}
"alpha" {
"source-value" 87.77979494
"source-unit" "degree"
}
"beta" {
"source-value" 88.71896036
"source-unit" "degree"
}
"gamma" {
"source-value" 68.74501566
"source-unit" "degree"
}
}