{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "R32"
}
"basis-atom-coordinates" {
"source-value" [
[
0
0
0.744603
]
[
0.666667
0.69372
0.833333
]
[
0.027054
0.333333
0.833333
]
[
0.30628
0.972946
0.833333
]
[
0.666667
0.333333
0.58873
]
[
0.666667
0.333333
0.077937
]
[
0.333333
0.027054
0.166667
]
[
0.69372
0.666667
0.166667
]
[
0.972946
0.30628
0.166667
]
[
0.333333
0.666667
0.922063
]
[
0.333333
0.666667
0.41127
]
[
0
0.360387
0.5
]
[
0.360387
0
0.5
]
[
0.639613
0.639613
0.5
]
[
0
0
0.255397
]
[
0
0
0.899046
]
[
0.333333
0.666667
0.767621
]
[
0.666667
0.333333
0.730652
]
[
0
0
0.602681
]
[
0.666667
0.333333
0.232379
]
[
0
0
0.100954
]
[
0.333333
0.666667
0.063986
]
[
0.666667
0.333333
0.936014
]
[
0.333333
0.666667
0.565712
]
[
0.666667
0.333333
0.434288
]
[
0
0
0.397319
]
[
0.333333
0.666667
0.269348
]
[
0.376926
0.333333
0.833333
]
[
0.666667
0.043593
0.833333
]
[
0.956407
0.623074
0.833333
]
[
0.043593
0.666667
0.166667
]
[
0.333333
0.376926
0.166667
]
[
0.623074
0.956407
0.166667
]
[
0.71026
0
0.5
]
[
0
0.71026
0.5
]
[
0.28974
0.28974
0.5
]
[
0.035331
0.368664
0.666667
]
[
0.333333
0.964669
0.666667
]
[
0.631336
0.666667
0.666667
]
[
0.701998
0.701998
0
]
[
0
0.298002
0
]
[
0.298002
0
0
]
[
0.368664
0.035331
0.333333
]
[
0.666667
0.631336
0.333333
]
[
0.964669
0.333333
0.333333
]
[
0.537677
0.67748
0.721425
]
[
0.139803
0.462323
0.721425
]
[
0.187243
0.167867
0.841855
]
[
0.32252
0.860197
0.721425
]
[
0.352709
0.4988
0.824811
]
[
0.502854
0.377172
0.88886
]
[
0.832133
0.019376
0.841855
]
[
0.5012
0.85391
0.824811
]
[
0.14609
0.647291
0.824811
]
[
0.128989
0.473137
0.611909
]
[
0.021897
0.193218
0.664788
]
[
0.344147
0.871011
0.611909
]
[
0.622828
0.125682
0.88886
]
[
0.980624
0.812757
0.841855
]
[
0.874318
0.497146
0.88886
]
[
0.859884
0.35523
0.668546
]
[
0.495346
0.140116
0.668546
]
[
0.171321
0.978103
0.664788
]
[
0.526863
0.655853
0.611909
]
[
0.64477
0.504654
0.668546
]
[
0.710505
0.169521
0.777807
]
[
0.806782
0.828679
0.664788
]
[
0.830479
0.540985
0.777807
]
[
0.459015
0.289495
0.777807
]
[
0.204344
0.010814
0.054758
]
[
0.80647
0.795656
0.054758
]
[
0.85391
0.5012
0.175189
]
[
0.989186
0.19353
0.054758
]
[
0.019376
0.832133
0.158145
]
[
0.169521
0.710505
0.222193
]
[
0.4988
0.352709
0.175189
]
[
0.167867
0.187243
0.158145
]
[
0.812757
0.980624
0.158145
]
[
0.795656
0.80647
0.945242
]
[
0.688564
0.526551
0.998121
]
[
0.010814
0.204344
0.945242
]
[
0.289495
0.459015
0.222193
]
[
0.647291
0.14609
0.175189
]
[
0.540985
0.830479
0.222193
]
[
0.526551
0.688564
0.001879
]
[
0.162013
0.473449
0.001879
]
[
0.837987
0.311436
0.998121
]
[
0.19353
0.989186
0.945242
]
[
0.311436
0.837987
0.001879
]
[
0.377172
0.502854
0.11114
]
[
0.473449
0.162013
0.998121
]
[
0.497146
0.874318
0.11114
]
[
0.125682
0.622828
0.11114
]
[
0.871011
0.344147
0.388091
]
[
0.473137
0.128989
0.388091
]
[
0.520576
0.834533
0.508522
]
[
0.655853
0.526863
0.388091
]
[
0.686043
0.165467
0.491478
]
[
0.836187
0.043839
0.555526
]
[
0.165467
0.686043
0.508522
]
[
0.834533
0.520576
0.491478
]
[
0.479424
0.313957
0.491478
]
[
0.462323
0.139803
0.278575
]
[
0.35523
0.859884
0.331454
]
[
0.67748
0.537677
0.278575
]
[
0.956161
0.792349
0.555526
]
[
0.313957
0.479424
0.508522
]
[
0.207651
0.163813
0.555526
]
[
0.193218
0.021897
0.335212
]
[
0.828679
0.806782
0.335212
]
[
0.504654
0.64477
0.331454
]
[
0.860197
0.32252
0.278575
]
[
0.978103
0.171321
0.335212
]
[
0.043839
0.836187
0.444474
]
[
0.140116
0.495346
0.331454
]
[
0.163813
0.207651
0.444474
]
[
0.792349
0.956161
0.444474
]
]
}
"species" {
"source-value" [
"Na"
"Na"
"Na"
"Na"
"Na"
"Na"
"Na"
"Na"
"Na"
"Na"
"Na"
"Na"
"Na"
"Na"
"Na"
"Zr"
"Zr"
"Zr"
"Zr"
"Zr"
"Zr"
"Zr"
"Zr"
"Zr"
"Zr"
"Zr"
"Zr"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"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"
]
}
"cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"temperature" {
"source-value" 0
"source-unit" "K"
}
"a" {
"source-value" 9.12009528
"source-unit" "angstrom"
}
"alpha" {
"source-value" 90
"source-unit" "degree"
}
}