{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "Cmme"
}
"basis-atom-coordinates" {
"source-value" [
[
0.25
0.298747
0.308199
]
[
0.25
0.798747
0.691801
]
[
0.936887
0.621807
0.93605
]
[
0.436887
0.878193
0.93605
]
[
0.538794
0.68318
0.184803
]
[
0.25
0.800488
0.945864
]
[
0.25
0.278202
0.818909
]
[
0.36405
0
0.876316
]
[
0.25
0.778202
0.181091
]
[
0.13595
0
0.876316
]
[
0.25
0.721798
0.818909
]
[
0.557282
0.625561
0.692872
]
[
0.538794
0.81682
0.815197
]
[
0.557282
0.874439
0.307128
]
[
0.461206
0.81682
0.184803
]
[
0.442718
0.874439
0.692872
]
[
0.25
0.221798
0.181091
]
[
0.961206
0.68318
0.184803
]
[
0.134378
0
0.723698
]
[
0.962857
0.682269
0.431007
]
[
0.038794
0.81682
0.184803
]
[
0.365622
0.5
0.276302
]
[
0.442718
0.625561
0.307128
]
[
0.038794
0.68318
0.815197
]
[
0.936887
0.878193
0.06395
]
[
0.25
0.216456
0.432177
]
[
0.057282
0.625561
0.307128
]
[
0.063113
0.621807
0.06395
]
[
0.537143
0.682269
0.431007
]
[
0.25
0.716456
0.567823
]
[
0.25
0.300488
0.054136
]
[
0.961206
0.81682
0.815197
]
[
0.461206
0.68318
0.815197
]
[
0.462857
0.817731
0.431007
]
[
0.063113
0.878193
0.93605
]
[
0.962857
0.817731
0.568993
]
[
0.25
0.701253
0.308199
]
[
0.436887
0.621807
0.06395
]
[
0.057282
0.874439
0.692872
]
[
0.25
0.283544
0.567823
]
[
0.563113
0.878193
0.06395
]
[
0.942718
0.625561
0.692872
]
[
0.942718
0.874439
0.307128
]
[
0.037143
0.817731
0.431007
]
[
0.36405
0.5
0.123684
]
[
0.25
0.199512
0.945864
]
[
0.537143
0.817731
0.568993
]
[
0.037143
0.682269
0.568993
]
[
0.134378
0.5
0.276302
]
[
0.25
0.783544
0.432177
]
[
0.13595
0.5
0.123684
]
[
0.462857
0.682269
0.568993
]
[
0.365622
0
0.723698
]
[
0.563113
0.621807
0.93605
]
[
0.25
0.699512
0.054136
]
[
0.25
0.201253
0.691801
]
[
0.75
0.798747
0.308199
]
[
0.75
0.298747
0.691801
]
[
0.436887
0.121807
0.93605
]
[
0.936887
0.378193
0.93605
]
[
0.038794
0.18318
0.184803
]
[
0.75
0.300488
0.945864
]
[
0.75
0.778202
0.818909
]
[
0.86405
0.5
0.876316
]
[
0.75
0.278202
0.181091
]
[
0.63595
0.5
0.876316
]
[
0.75
0.221798
0.818909
]
[
0.057282
0.125561
0.692872
]
[
0.038794
0.31682
0.815197
]
[
0.057282
0.374439
0.307128
]
[
0.961206
0.31682
0.184803
]
[
0.942718
0.374439
0.692872
]
[
0.75
0.721798
0.181091
]
[
0.461206
0.18318
0.184803
]
[
0.634378
0.5
0.723698
]
[
0.462857
0.182269
0.431007
]
[
0.538794
0.31682
0.184803
]
[
0.865622
0
0.276302
]
[
0.942718
0.125561
0.307128
]
[
0.538794
0.18318
0.815197
]
[
0.436887
0.378193
0.06395
]
[
0.75
0.716456
0.432177
]
[
0.557282
0.125561
0.307128
]
[
0.563113
0.121807
0.06395
]
[
0.037143
0.182269
0.431007
]
[
0.75
0.216456
0.567823
]
[
0.75
0.800488
0.054136
]
[
0.461206
0.31682
0.815197
]
[
0.961206
0.18318
0.815197
]
[
0.962857
0.317731
0.431007
]
[
0.563113
0.378193
0.93605
]
[
0.462857
0.317731
0.568993
]
[
0.75
0.201253
0.308199
]
[
0.936887
0.121807
0.06395
]
[
0.557282
0.374439
0.692872
]
[
0.75
0.783544
0.567823
]
[
0.063113
0.378193
0.06395
]
[
0.442718
0.125561
0.692872
]
[
0.442718
0.374439
0.307128
]
[
0.537143
0.317731
0.431007
]
[
0.86405
0
0.123684
]
[
0.75
0.699512
0.945864
]
[
0.037143
0.317731
0.568993
]
[
0.537143
0.182269
0.568993
]
[
0.634378
0
0.276302
]
[
0.75
0.283544
0.432177
]
[
0.63595
0
0.123684
]
[
0.962857
0.182269
0.568993
]
[
0.865622
0.5
0.723698
]
[
0.063113
0.121807
0.93605
]
[
0.75
0.199512
0.054136
]
[
0.75
0.701253
0.691801
]
[
0.416902
0.943736
0.69065
]
[
0.090898
0.557483
0.090468
]
[
0.656267
0.838757
0.301125
]
[
0.25
0.272306
0.125755
]
[
0.5
0.75
0.576616
]
[
0.25
0.751366
0.748845
]
[
0.156267
0.838757
0.698875
]
[
0.083098
0.443736
0.30935
]
[
0.416902
0.556264
0.30935
]
[
0.654305
0.681777
0.175626
]
[
0.654305
0.818223
0.824374
]
[
0.506031
0.657288
0.880898
]
[
0.843037
0.658744
0.955936
]
[
0.388025
0.5
0.199813
]
[
0.25
0.5
0.112962
]
[
0.083098
0.943736
0.69065
]
[
0.504108
0.85826
0.373813
]
[
0.090898
0.057483
0.909532
]
[
0.993969
0.657288
0.880898
]
[
0.845695
0.818223
0.824374
]
[
0.25
0.748634
0.251155
]
[
0.009803
0.857974
0.245834
]
[
0.5
0.657412
0.5
]
[
0.656963
0.841256
0.044064
]
[
0.083098
0.556264
0.30935
]
[
0.416902
0.056264
0.69065
]
[
0.995892
0.64174
0.626187
]
[
0.5
0.886911
0
]
[
0.009803
0.642026
0.754166
]
[
0.656963
0.658744
0.955936
]
[
0.653306
0.822777
0.572804
]
[
0.156963
0.658744
0.044064
]
[
0.25
0.227694
0.874245
]
[
0.416902
0.443736
0.30935
]
[
0.409102
0.942517
0.909532
]
[
0.504108
0.64174
0.626187
]
[
0.990197
0.642026
0.245834
]
[
0.843733
0.838757
0.301125
]
[
0.409102
0.442517
0.090468
]
[
0.490197
0.857974
0.245834
]
[
0.25
0.73448
0.376374
]
[
0.495892
0.85826
0.626187
]
[
0
0.842588
0.5
]
[
0.346694
0.677223
0.572804
]
[
0.153306
0.822777
0.427196
]
[
0.345695
0.681777
0.824374
]
[
0.004108
0.85826
0.626187
]
[
0.25
0.75
0.5
]
[
0.25
0.251366
0.251155
]
[
0.25
0.23448
0.623626
]
[
0.083098
0.056264
0.69065
]
[
0.843037
0.841256
0.044064
]
[
0.995892
0.85826
0.373813
]
[
0.5
0.75
0.196936
]
[
0.656267
0.661243
0.698875
]
[
0.25
0
0.711884
]
[
0.25
0
0.887038
]
[
0.409102
0.557483
0.090468
]
[
0.004108
0.64174
0.373813
]
[
0.006031
0.657288
0.119102
]
[
0.25
0.248634
0.748845
]
[
0.153306
0.677223
0.572804
]
[
0
0.75
0.196936
]
[
0.843733
0.661243
0.698875
]
[
0.509803
0.857974
0.754166
]
[
0.25
0.26552
0.376374
]
[
0.5
0.75
0.803064
]
[
0.409102
0.057483
0.909532
]
[
0.845695
0.681777
0.175626
]
[
0.75
0.75
0.5
]
[
0.5
0.842588
0.5
]
[
0.25
0.75
0
]
[
0.493969
0.842712
0.880898
]
[
0
0.75
0.576616
]
[
0.154305
0.681777
0.824374
]
[
0.343733
0.661243
0.301125
]
[
0.495892
0.64174
0.373813
]
[
0.346694
0.822777
0.427196
]
[
0
0.886911
0
]
[
0.006031
0.842712
0.880898
]
[
0
0.75
0.423384
]
[
0
0.613089
0
]
[
0.990197
0.857974
0.754166
]
[
0.993969
0.842712
0.119102
]
[
0.493969
0.657288
0.119102
]
[
0.156267
0.661243
0.301125
]
[
0.154305
0.818223
0.175626
]
[
0.25
0.772306
0.874245
]
[
0.490197
0.642026
0.754166
]
[
0.5
0.75
0.423384
]
[
0.090898
0.942517
0.909532
]
[
0.509803
0.642026
0.245834
]
[
0.343733
0.838757
0.698875
]
[
0.343037
0.658744
0.044064
]
[
0.25
0.76552
0.623626
]
[
0.111975
0
0.800187
]
[
0.388025
0
0.800187
]
[
0.75
0.75
0
]
[
0.25
0.5
0.288116
]
[
0.25
0.727694
0.125755
]
[
0.090898
0.442517
0.090468
]
[
0.343037
0.841256
0.955936
]
[
0
0.75
0.803064
]
[
0.846694
0.822777
0.572804
]
[
0.111975
0.5
0.199813
]
[
0
0.657412
0.5
]
[
0.846694
0.677223
0.427196
]
[
0.156963
0.841256
0.955936
]
[
0.506031
0.842712
0.119102
]
[
0.345695
0.818223
0.175626
]
[
0.653306
0.677223
0.427196
]
[
0.5
0.613089
0
]
[
0.916902
0.443736
0.69065
]
[
0.590898
0.057483
0.090468
]
[
0.156267
0.338757
0.301125
]
[
0.75
0.772306
0.125755
]
[
0
0.25
0.576616
]
[
0.75
0.251366
0.748845
]
[
0.656267
0.338757
0.698875
]
[
0.583098
0.943736
0.30935
]
[
0.916902
0.056264
0.30935
]
[
0.154305
0.181777
0.175626
]
[
0.154305
0.318223
0.824374
]
[
0.006031
0.157288
0.880898
]
[
0.343037
0.158744
0.955936
]
[
0.888025
0
0.199813
]
[
0.75
0
0.112962
]
[
0.583098
0.443736
0.69065
]
[
0.004108
0.35826
0.373813
]
[
0.590898
0.557483
0.909532
]
[
0.493969
0.157288
0.880898
]
[
0.345695
0.318223
0.824374
]
[
0.75
0.248634
0.251155
]
[
0.509803
0.357974
0.245834
]
[
0
0.157412
0.5
]
[
0.156963
0.341256
0.044064
]
[
0.583098
0.056264
0.30935
]
[
0.916902
0.556264
0.69065
]
[
0.495892
0.14174
0.626187
]
[
0
0.386911
0
]
[
0.509803
0.142026
0.754166
]
[
0.156963
0.158744
0.955936
]
[
0.153306
0.322777
0.572804
]
[
0.656963
0.158744
0.044064
]
[
0.75
0.727694
0.874245
]
[
0.916902
0.943736
0.30935
]
[
0.909102
0.442517
0.909532
]
[
0.004108
0.14174
0.626187
]
[
0.490197
0.142026
0.245834
]
[
0.343733
0.338757
0.301125
]
[
0.909102
0.942517
0.090468
]
[
0.990197
0.357974
0.245834
]
[
0.75
0.23448
0.376374
]
[
0.995892
0.35826
0.626187
]
[
0.5
0.342588
0.5
]
[
0.846694
0.177223
0.572804
]
[
0.653306
0.322777
0.427196
]
[
0.845695
0.181777
0.824374
]
[
0.504108
0.35826
0.626187
]
[
0.75
0.25
0.5
]
[
0.75
0.751366
0.251155
]
[
0.75
0.73448
0.623626
]
[
0.583098
0.556264
0.69065
]
[
0.343037
0.341256
0.044064
]
[
0.495892
0.35826
0.373813
]
[
0
0.25
0.196936
]
[
0.156267
0.161243
0.698875
]
[
0.75
0.5
0.711884
]
[
0.75
0.5
0.887038
]
[
0.909102
0.057483
0.090468
]
[
0.504108
0.14174
0.373813
]
[
0.506031
0.157288
0.119102
]
[
0.75
0.748634
0.748845
]
[
0.653306
0.177223
0.572804
]
[
0.5
0.25
0.196936
]
[
0.343733
0.161243
0.698875
]
[
0.009803
0.357974
0.754166
]
[
0.75
0.76552
0.376374
]
[
0
0.25
0.803064
]
[
0.909102
0.557483
0.909532
]
[
0.345695
0.181777
0.175626
]
[
0.25
0.25
0.5
]
[
0
0.342588
0.5
]
[
0.75
0.25
0
]
[
0.993969
0.342712
0.880898
]
[
0.5
0.25
0.576616
]
[
0.654305
0.181777
0.824374
]
[
0.843733
0.161243
0.301125
]
[
0.995892
0.14174
0.373813
]
[
0.846694
0.322777
0.427196
]
[
0.5
0.386911
0
]
[
0.506031
0.342712
0.880898
]
[
0.5
0.25
0.423384
]
[
0.5
0.113089
0
]
[
0.490197
0.357974
0.754166
]
[
0.493969
0.342712
0.119102
]
[
0.993969
0.157288
0.119102
]
[
0.656267
0.161243
0.301125
]
[
0.654305
0.318223
0.175626
]
[
0.75
0.272306
0.874245
]
[
0.990197
0.142026
0.754166
]
[
0
0.25
0.423384
]
[
0.590898
0.442517
0.909532
]
[
0.009803
0.142026
0.245834
]
[
0.843733
0.338757
0.698875
]
[
0.843037
0.158744
0.044064
]
[
0.75
0.26552
0.623626
]
[
0.611975
0.5
0.800187
]
[
0.888025
0.5
0.800187
]
[
0.25
0.25
0
]
[
0.75
0
0.288116
]
[
0.75
0.227694
0.125755
]
[
0.590898
0.942517
0.090468
]
[
0.843037
0.341256
0.955936
]
[
0.5
0.25
0.803064
]
[
0.346694
0.322777
0.572804
]
[
0.611975
0
0.199813
]
[
0.5
0.157412
0.5
]
[
0.346694
0.177223
0.427196
]
[
0.656963
0.341256
0.955936
]
[
0.006031
0.342712
0.119102
]
[
0.845695
0.318223
0.175626
]
[
0.153306
0.177223
0.427196
]
[
0
0.113089
0
]
]
}
"species" {
"source-value" [
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"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"
"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"
"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" 14.0168081
"source-unit" "angstrom"
}
"b" {
"source-value" 22.80403981
"source-unit" "angstrom"
}
"c" {
"source-value" 20.85589095
"source-unit" "angstrom"
}
}