{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "R-3"
}
"basis-atom-coordinates" {
"source-value" [
[
0
0
0
]
[
0.666667
0.333333
0.333333
]
[
0.333333
0.666667
0.666667
]
[
0
0
0.853319
]
[
0
0
0.146681
]
[
0.666667
0.333333
0.186652
]
[
0.666667
0.333333
0.480015
]
[
0.333333
0.666667
0.519985
]
[
0.333333
0.666667
0.813348
]
[
0.333333
0.666667
0.02242
]
[
0.666667
0.333333
0.97758
]
[
0
0
0.355753
]
[
0.333333
0.666667
0.310913
]
[
0.666667
0.333333
0.689087
]
[
0
0
0.644247
]
[
0.673607
0.045265
0.082461
]
[
0.954735
0.628342
0.082461
]
[
0.371658
0.326393
0.082461
]
[
0.628342
0.673607
0.917539
]
[
0.045265
0.371658
0.917539
]
[
0.326393
0.954735
0.917539
]
[
0.340273
0.378598
0.415794
]
[
0.621402
0.961675
0.415794
]
[
0.038325
0.659727
0.415794
]
[
0.295008
0.00694
0.250873
]
[
0.711932
0.704992
0.250873
]
[
0.99306
0.288068
0.250873
]
[
0.00694
0.711932
0.749127
]
[
0.288068
0.295008
0.749127
]
[
0.704992
0.99306
0.749127
]
[
0.961675
0.340273
0.584206
]
[
0.378598
0.038325
0.584206
]
[
0.659727
0.621402
0.584206
]
[
0.822961
0.551191
0.026538
]
[
0.87841
0.398474
0.925124
]
[
0.520064
0.12159
0.925124
]
[
0.469437
0.333274
0.141039
]
[
0.601526
0.479936
0.925124
]
[
0.448809
0.27177
0.026538
]
[
0.666726
0.136164
0.141039
]
[
0.72823
0.177039
0.026538
]
[
0.182254
0.012437
0.919516
]
[
0.830183
0.817746
0.919516
]
[
0.987563
0.169817
0.919516
]
[
0.136164
0.469437
0.858961
]
[
0.863836
0.530563
0.141039
]
[
0.012437
0.830183
0.080484
]
[
0.169817
0.182254
0.080484
]
[
0.817746
0.987563
0.080484
]
[
0.27177
0.822961
0.973462
]
[
0.333274
0.863836
0.858961
]
[
0.551191
0.72823
0.973462
]
[
0.398474
0.520064
0.074876
]
[
0.530563
0.666726
0.858961
]
[
0.479936
0.87841
0.074876
]
[
0.12159
0.601526
0.074876
]
[
0.177039
0.448809
0.973462
]
[
0.489628
0.884525
0.359871
]
[
0.545077
0.731807
0.258458
]
[
0.18673
0.454923
0.258458
]
[
0.136104
0.666607
0.474372
]
[
0.268193
0.81327
0.258458
]
[
0.115475
0.605103
0.359871
]
[
0.333393
0.469497
0.474372
]
[
0.394897
0.510372
0.359871
]
[
0.848921
0.34577
0.252849
]
[
0.496849
0.151079
0.252849
]
[
0.65423
0.503151
0.252849
]
[
0.80283
0.802771
0.192294
]
[
0.530503
0.863896
0.474372
]
[
0.679103
0.163516
0.413818
]
[
0.836484
0.515587
0.413818
]
[
0.484413
0.320897
0.413818
]
[
0.938437
0.156295
0.306796
]
[
0.99994
0.19717
0.192294
]
[
0.217858
0.061563
0.306796
]
[
0.06514
0.853397
0.408209
]
[
0.197229
0.00006
0.192294
]
[
0.146603
0.211743
0.408209
]
[
0.788257
0.93486
0.408209
]
[
0.843705
0.782142
0.306796
]
[
0.156295
0.217858
0.693204
]
[
0.211743
0.06514
0.591791
]
[
0.853397
0.788257
0.591791
]
[
0.802771
0.99994
0.807706
]
[
0.93486
0.146603
0.591791
]
[
0.782142
0.938437
0.693204
]
[
0.00006
0.80283
0.807706
]
[
0.061563
0.843705
0.693204
]
[
0.515587
0.679103
0.586182
]
[
0.163516
0.484413
0.586182
]
[
0.320897
0.836484
0.586182
]
[
0.469497
0.136104
0.525628
]
[
0.19717
0.197229
0.807706
]
[
0.34577
0.496849
0.747151
]
[
0.503151
0.848921
0.747151
]
[
0.151079
0.65423
0.747151
]
[
0.605103
0.489628
0.640129
]
[
0.666607
0.530503
0.525628
]
[
0.884525
0.394897
0.640129
]
[
0.731807
0.18673
0.741542
]
[
0.863896
0.333393
0.525628
]
[
0.81327
0.545077
0.741542
]
[
0.454923
0.268193
0.741542
]
[
0.510372
0.115475
0.640129
]
]
}
"species" {
"source-value" [
"Mn"
"Mn"
"Mn"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Sb"
"Sb"
"Sb"
"Sb"
"Sb"
"Sb"
"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"
]
}
"cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"temperature" {
"source-value" 0
"source-unit" "K"
}
"a" {
"source-value" 8.55166496
"source-unit" "angstrom"
}
"alpha" {
"source-value" 90
"source-unit" "degree"
}
}