{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "R3c"
}
"basis-atom-coordinates" {
"source-value" [
[
0
0
0.998348
]
[
0.333333
0.666667
0.165015
]
[
0.666667
0.333333
0.331681
]
[
0
0
0.498348
]
[
0.333333
0.666667
0.665015
]
[
0.666667
0.333333
0.831681
]
[
0
0
0.149313
]
[
0.666667
0.333333
0.982647
]
[
0.666667
0.333333
0.482647
]
[
0.333333
0.666667
0.31598
]
[
0.333333
0.666667
0.81598
]
[
0
0
0.649313
]
[
0.333333
0.666667
0.017007
]
[
0
0
0.85034
]
[
0
0
0.35034
]
[
0.666667
0.333333
0.183674
]
[
0.666667
0.333333
0.683674
]
[
0.333333
0.666667
0.517007
]
[
0.665033
0.046112
0.083926
]
[
0.953888
0.618921
0.083926
]
[
0.381079
0.334967
0.083926
]
[
0.620555
0.6683
0.917259
]
[
0.047745
0.379445
0.917259
]
[
0.3317
0.952255
0.917259
]
[
0.3317
0.379445
0.417259
]
[
0.620555
0.952255
0.417259
]
[
0.047745
0.6683
0.417259
]
[
0.287222
0.001634
0.250593
]
[
0.714412
0.712778
0.250593
]
[
0.998366
0.285588
0.250593
]
[
0.998366
0.712778
0.750593
]
[
0.287222
0.285588
0.750593
]
[
0.714412
0.001634
0.750593
]
[
0.953888
0.334967
0.583926
]
[
0.381079
0.046112
0.583926
]
[
0.665033
0.618921
0.583926
]
[
0.29585
0.838468
0.972057
]
[
0.542618
0.70415
0.972057
]
[
0.837142
0.029605
0.090923
]
[
0.161532
0.457382
0.972057
]
[
0.500003
0.858516
0.075586
]
[
0.629184
0.124049
0.138724
]
[
0.970395
0.807536
0.090923
]
[
0.141484
0.641488
0.075586
]
[
0.358512
0.499997
0.075586
]
[
0.501499
0.632524
0.861508
]
[
0.808151
0.83333
0.908919
]
[
0.131025
0.498501
0.861508
]
[
0.875951
0.505135
0.138724
]
[
0.192464
0.162858
0.090923
]
[
0.494865
0.370816
0.138724
]
[
0.637062
0.496192
0.924256
]
[
0.85913
0.362938
0.924256
]
[
0.025179
0.191849
0.908919
]
[
0.367476
0.868975
0.861508
]
[
0.503808
0.14087
0.924256
]
[
0.834832
0.535641
0.028174
]
[
0.16667
0.974821
0.908919
]
[
0.464359
0.299191
0.028174
]
[
0.700809
0.165168
0.028174
]
[
0.962517
0.171802
0.30539
]
[
0.209285
0.037483
0.30539
]
[
0.503808
0.362938
0.424256
]
[
0.828198
0.790715
0.30539
]
[
0.16667
0.191849
0.408919
]
[
0.29585
0.457382
0.472057
]
[
0.637062
0.14087
0.424256
]
[
0.808151
0.974821
0.408919
]
[
0.025179
0.83333
0.408919
]
[
0.168166
0.965858
0.194841
]
[
0.474818
0.166663
0.242252
]
[
0.797692
0.831834
0.194841
]
[
0.542618
0.838468
0.472057
]
[
0.85913
0.496192
0.424256
]
[
0.161532
0.70415
0.472057
]
[
0.303728
0.829525
0.25759
]
[
0.525797
0.696272
0.25759
]
[
0.691846
0.525182
0.242252
]
[
0.034142
0.202308
0.194841
]
[
0.170475
0.474203
0.25759
]
[
0.501499
0.868975
0.361508
]
[
0.833337
0.308154
0.242252
]
[
0.131025
0.632524
0.361508
]
[
0.367476
0.498501
0.361508
]
[
0.629184
0.505135
0.638724
]
[
0.875951
0.370816
0.638724
]
[
0.170475
0.696272
0.75759
]
[
0.494865
0.124049
0.638724
]
[
0.833337
0.525182
0.742252
]
[
0.962517
0.790715
0.80539
]
[
0.303728
0.474203
0.75759
]
[
0.474818
0.308154
0.742252
]
[
0.691846
0.166663
0.742252
]
[
0.834832
0.299191
0.528174
]
[
0.141484
0.499997
0.575586
]
[
0.464359
0.165168
0.528174
]
[
0.209285
0.171802
0.80539
]
[
0.525797
0.829525
0.75759
]
[
0.828198
0.037483
0.80539
]
[
0.970395
0.162858
0.590923
]
[
0.192464
0.029605
0.590923
]
[
0.358512
0.858516
0.575586
]
[
0.700809
0.535641
0.528174
]
[
0.837142
0.807536
0.590923
]
[
0.168166
0.202308
0.694841
]
[
0.500003
0.641488
0.575586
]
[
0.797692
0.965858
0.694841
]
[
0.034142
0.831834
0.694841
]
]
}
"species" {
"source-value" [
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"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" 8.59696569
"source-unit" "angstrom"
}
"alpha" {
"source-value" 90
"source-unit" "degree"
}
}