{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "Pbca"
}
"basis-atom-coordinates" {
"source-value" [
[
0.037233
0.622375
0.290705
]
[
0.037233
0.877625
0.790705
]
[
0.144281
0.9316
0.009504
]
[
0.144281
0.5684
0.509504
]
[
0.355719
0.0684
0.509504
]
[
0.355719
0.4316
0.009504
]
[
0.462767
0.122375
0.290705
]
[
0.462767
0.377625
0.790705
]
[
0.537233
0.622375
0.209295
]
[
0.537233
0.877625
0.709295
]
[
0.644281
0.5684
0.990496
]
[
0.644281
0.9316
0.490496
]
[
0.855719
0.4316
0.490496
]
[
0.855719
0.0684
0.990496
]
[
0.962767
0.122375
0.209295
]
[
0.962767
0.377625
0.709295
]
[
0.003292
0.400355
0.062816
]
[
0.003292
0.099645
0.562816
]
[
0.998311
0.796526
0.179472
]
[
0.998311
0.703474
0.679472
]
[
0.501689
0.296526
0.179472
]
[
0.501689
0.203474
0.679472
]
[
0.496708
0.599645
0.562816
]
[
0.496708
0.900355
0.062816
]
[
0.503292
0.400355
0.437184
]
[
0.503292
0.099645
0.937184
]
[
0.498311
0.703474
0.820528
]
[
0.498311
0.796526
0.320528
]
[
0.001689
0.296526
0.320528
]
[
0.001689
0.203474
0.820528
]
[
0.996708
0.900355
0.437184
]
[
0.996708
0.599645
0.937184
]
[
0.144107
0.9467
0.299529
]
[
0.144107
0.5533
0.799529
]
[
0.148632
0.254103
0.447972
]
[
0.148632
0.245897
0.947972
]
[
0.194995
0.093125
0.116326
]
[
0.194995
0.406875
0.616326
]
[
0.305005
0.593125
0.116326
]
[
0.305005
0.906875
0.616326
]
[
0.351368
0.754103
0.447972
]
[
0.351368
0.745897
0.947972
]
[
0.355893
0.4467
0.299529
]
[
0.355893
0.0533
0.799529
]
[
0.644107
0.5533
0.700471
]
[
0.644107
0.9467
0.200471
]
[
0.648632
0.254103
0.052028
]
[
0.648632
0.245897
0.552028
]
[
0.694995
0.093125
0.383674
]
[
0.694995
0.406875
0.883674
]
[
0.805005
0.593125
0.383674
]
[
0.805005
0.906875
0.883674
]
[
0.851368
0.754103
0.052028
]
[
0.851368
0.745897
0.552028
]
[
0.855893
0.4467
0.200471
]
[
0.855893
0.0533
0.700471
]
[
0.06524
0.389482
0.465668
]
[
0.06524
0.110518
0.965668
]
[
0.082607
0.092535
0.278747
]
[
0.082607
0.407465
0.778747
]
[
0.084354
0.113766
0.475904
]
[
0.084354
0.386234
0.975904
]
[
0.088979
0.913239
0.354795
]
[
0.088979
0.586761
0.854795
]
[
0.094328
0.188531
0.083065
]
[
0.094328
0.311469
0.583065
]
[
0.093871
0.822662
0.262064
]
[
0.093871
0.677338
0.762064
]
[
0.098013
0.010347
0.156918
]
[
0.098013
0.489653
0.656918
]
[
0.139734
0.231373
0.388546
]
[
0.139734
0.268627
0.888546
]
[
0.185881
0.455126
0.297742
]
[
0.185881
0.044874
0.797742
]
[
0.189647
0.67881
0.146342
]
[
0.189647
0.82119
0.646342
]
[
0.189576
0.763192
0.466513
]
[
0.189576
0.736808
0.966513
]
[
0.231647
0.016775
0.577643
]
[
0.231647
0.483225
0.077643
]
[
0.268353
0.983225
0.077643
]
[
0.268353
0.516775
0.577643
]
[
0.310424
0.236808
0.966513
]
[
0.310424
0.263192
0.466513
]
[
0.310353
0.17881
0.146342
]
[
0.310353
0.32119
0.646342
]
[
0.314119
0.955126
0.297742
]
[
0.314119
0.544874
0.797742
]
[
0.360266
0.731373
0.388546
]
[
0.360266
0.768627
0.888546
]
[
0.401987
0.510347
0.156918
]
[
0.401987
0.989653
0.656918
]
[
0.406129
0.322662
0.262064
]
[
0.406129
0.177338
0.762064
]
[
0.405672
0.688531
0.083065
]
[
0.405672
0.811469
0.583065
]
[
0.411021
0.086761
0.854795
]
[
0.411021
0.413239
0.354795
]
[
0.415646
0.613766
0.475904
]
[
0.415646
0.886234
0.975904
]
[
0.417393
0.592535
0.278747
]
[
0.417393
0.907465
0.778747
]
[
0.43476
0.610518
0.965668
]
[
0.43476
0.889482
0.465668
]
[
0.56524
0.389482
0.034332
]
[
0.56524
0.110518
0.534332
]
[
0.582607
0.092535
0.221253
]
[
0.582607
0.407465
0.721253
]
[
0.584354
0.113766
0.024096
]
[
0.584354
0.386234
0.524096
]
[
0.588979
0.586761
0.645205
]
[
0.588979
0.913239
0.145205
]
[
0.594328
0.188531
0.416935
]
[
0.594328
0.311469
0.916935
]
[
0.593871
0.822662
0.237936
]
[
0.593871
0.677338
0.737936
]
[
0.598013
0.010347
0.343082
]
[
0.598013
0.489653
0.843082
]
[
0.639734
0.231373
0.111454
]
[
0.639734
0.268627
0.611454
]
[
0.685881
0.455126
0.202258
]
[
0.685881
0.044874
0.702258
]
[
0.689647
0.67881
0.353658
]
[
0.689647
0.82119
0.853658
]
[
0.689576
0.763192
0.033487
]
[
0.689576
0.736808
0.533487
]
[
0.731647
0.483225
0.422357
]
[
0.731647
0.016775
0.922357
]
[
0.768353
0.983225
0.422357
]
[
0.768353
0.516775
0.922357
]
[
0.810424
0.263192
0.033487
]
[
0.810424
0.236808
0.533487
]
[
0.810353
0.17881
0.353658
]
[
0.810353
0.32119
0.853658
]
[
0.814119
0.544874
0.702258
]
[
0.814119
0.955126
0.202258
]
[
0.860266
0.731373
0.111454
]
[
0.860266
0.768627
0.611454
]
[
0.901987
0.510347
0.343082
]
[
0.901987
0.989653
0.843082
]
[
0.906129
0.322662
0.237936
]
[
0.906129
0.177338
0.737936
]
[
0.905672
0.688531
0.416935
]
[
0.905672
0.811469
0.916935
]
[
0.911021
0.413239
0.145205
]
[
0.911021
0.086761
0.645205
]
[
0.915646
0.613766
0.024096
]
[
0.915646
0.886234
0.524096
]
[
0.917393
0.592535
0.221253
]
[
0.917393
0.907465
0.721253
]
[
0.93476
0.610518
0.534332
]
[
0.93476
0.889482
0.034332
]
]
}
"species" {
"source-value" [
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"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"
"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" 8.78587722
"source-unit" "angstrom"
}
"b" {
"source-value" 8.90338981
"source-unit" "angstrom"
}
"c" {
"source-value" 24.38849105
"source-unit" "angstrom"
}
}