{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "Pcab"
}
"basis-atom-coordinates" {
"source-value" [
[
0.553363
0.836954
0.021106
]
[
0.946637
0.836954
0.521106
]
[
0.446637
0.663046
0.521106
]
[
0.446637
0.163046
0.978894
]
[
0.053363
0.663046
0.021106
]
[
0.946637
0.336954
0.978894
]
[
0.553363
0.336954
0.478894
]
[
0.053363
0.163046
0.478894
]
[
0.463664
0.025058
0.151765
]
[
0.463664
0.525058
0.348235
]
[
0.036336
0.525058
0.848235
]
[
0.036336
0.025058
0.651765
]
[
0.963664
0.474942
0.151765
]
[
0.536336
0.474942
0.651765
]
[
0.963664
0.974942
0.348235
]
[
0.536336
0.974942
0.848235
]
[
0.564975
0.659725
0.796665
]
[
0.138737
0.203861
0.844688
]
[
0.638737
0.796139
0.655312
]
[
0.046529
0.561343
0.437608
]
[
0.546529
0.438657
0.062392
]
[
0.064975
0.340275
0.703335
]
[
0.435025
0.840275
0.296665
]
[
0.546529
0.938657
0.437608
]
[
0.953471
0.938657
0.937608
]
[
0.361263
0.203861
0.344688
]
[
0.361263
0.703861
0.155312
]
[
0.935025
0.659725
0.296665
]
[
0.638737
0.296139
0.844688
]
[
0.935025
0.159725
0.203335
]
[
0.046529
0.061343
0.062392
]
[
0.453471
0.061343
0.562392
]
[
0.453471
0.561343
0.937608
]
[
0.861263
0.796139
0.155312
]
[
0.138737
0.703861
0.655312
]
[
0.564975
0.159725
0.703335
]
[
0.953471
0.438657
0.562392
]
[
0.861263
0.296139
0.344688
]
[
0.435025
0.340275
0.203335
]
[
0.064975
0.840275
0.796665
]
[
0.281343
0.933755
0.333206
]
[
0.025536
0.973521
0.416002
]
[
0.830808
0.93995
0.873209
]
[
0.038891
0.224666
0.655384
]
[
0.284286
0.850704
0.142391
]
[
0.525536
0.526479
0.416002
]
[
0.330808
0.56005
0.873209
]
[
0.718657
0.566245
0.833206
]
[
0.608083
0.842577
0.589405
]
[
0.822177
0.038209
0.976666
]
[
0.623249
0.34749
0.335122
]
[
0.330808
0.06005
0.626791
]
[
0.865651
0.805132
0.961959
]
[
0.22217
0.270714
0.746896
]
[
0.108083
0.657423
0.589405
]
[
0.123249
0.65251
0.164878
]
[
0.391917
0.657423
0.089405
]
[
0.376751
0.65251
0.664878
]
[
0.677823
0.538209
0.023334
]
[
0.634349
0.805132
0.461959
]
[
0.461109
0.724666
0.344616
]
[
0.27783
0.270714
0.246896
]
[
0.784286
0.149296
0.357609
]
[
0.474464
0.973521
0.916002
]
[
0.715714
0.649296
0.642391
]
[
0.590136
0.977888
0.779575
]
[
0.090136
0.022112
0.720425
]
[
0.365651
0.194868
0.538041
]
[
0.961109
0.275334
0.155384
]
[
0.284286
0.350704
0.357609
]
[
0.608083
0.342577
0.910595
]
[
0.090136
0.522112
0.779575
]
[
0.169192
0.56005
0.373209
]
[
0.215714
0.850704
0.642391
]
[
0.891917
0.342577
0.410595
]
[
0.677823
0.038209
0.476666
]
[
0.169192
0.06005
0.126791
]
[
0.781343
0.066245
0.166794
]
[
0.72217
0.729286
0.753104
]
[
0.961109
0.775334
0.344616
]
[
0.830808
0.43995
0.626791
]
[
0.538891
0.275334
0.655384
]
[
0.538891
0.775334
0.844616
]
[
0.974464
0.526479
0.916002
]
[
0.891917
0.842577
0.089405
]
[
0.974464
0.026479
0.583998
]
[
0.77783
0.229286
0.246896
]
[
0.669192
0.43995
0.126791
]
[
0.218657
0.933755
0.833206
]
[
0.909864
0.977888
0.279575
]
[
0.025536
0.473521
0.083998
]
[
0.669192
0.93995
0.373209
]
[
0.281343
0.433755
0.166794
]
[
0.77783
0.729286
0.253104
]
[
0.715714
0.149296
0.857609
]
[
0.876751
0.34749
0.835122
]
[
0.474464
0.473521
0.583998
]
[
0.876751
0.84749
0.664878
]
[
0.215714
0.350704
0.857609
]
[
0.322177
0.961791
0.523334
]
[
0.376751
0.15251
0.835122
]
[
0.177823
0.961791
0.023334
]
[
0.134349
0.694868
0.461959
]
[
0.218657
0.433755
0.666794
]
[
0.108083
0.157423
0.910595
]
[
0.27783
0.770714
0.253104
]
[
0.409864
0.022112
0.220425
]
[
0.461109
0.224666
0.155384
]
[
0.391917
0.157423
0.410595
]
[
0.123249
0.15251
0.335122
]
[
0.038891
0.724666
0.844616
]
[
0.909864
0.477888
0.220425
]
[
0.623249
0.84749
0.164878
]
[
0.822177
0.538209
0.523334
]
[
0.409864
0.522112
0.279575
]
[
0.365651
0.694868
0.961959
]
[
0.784286
0.649296
0.142391
]
[
0.718657
0.066245
0.666794
]
[
0.72217
0.229286
0.746896
]
[
0.322177
0.461791
0.976666
]
[
0.525536
0.026479
0.083998
]
[
0.865651
0.305132
0.538041
]
[
0.590136
0.477888
0.720425
]
[
0.634349
0.305132
0.038041
]
[
0.22217
0.770714
0.753104
]
[
0.177823
0.461791
0.476666
]
[
0.781343
0.566245
0.333206
]
[
0.134349
0.194868
0.038041
]
]
}
"species" {
"source-value" [
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"U"
"U"
"U"
"U"
"U"
"U"
"U"
"U"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"I"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"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" 7.39988867
"source-unit" "angstrom"
}
"b" {
"source-value" 11.68474511
"source-unit" "angstrom"
}
"c" {
"source-value" 26.00635308
"source-unit" "angstrom"
}
}