{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "Pnnm"
}
"basis-atom-coordinates" {
"source-value" [
[
0.5
0.51534
0.405626
]
[
0.5
0.48466
0.594374
]
[
0
0.01534
0.094374
]
[
0
0.98466
0.905626
]
[
0.5
0.586165
0.111043
]
[
0.5
0.413835
0.888957
]
[
0
0.086165
0.388957
]
[
0
0.913835
0.611043
]
[
0.745096
0.536421
0.315314
]
[
0.745096
0.463579
0.684686
]
[
0.754904
0.036421
0.184686
]
[
0.754904
0.963579
0.815314
]
[
0.254904
0.463579
0.684686
]
[
0.254904
0.536421
0.315314
]
[
0.245096
0.963579
0.815314
]
[
0.245096
0.036421
0.184686
]
[
0.897813
0.282943
0.388055
]
[
0.897813
0.717057
0.611945
]
[
0.602187
0.782943
0.111945
]
[
0.602187
0.217057
0.888055
]
[
0.102187
0.717057
0.611945
]
[
0.102187
0.282943
0.388055
]
[
0.397813
0.217057
0.888055
]
[
0.397813
0.782943
0.111945
]
[
0.393758
0.284466
0.287524
]
[
0.393758
0.715534
0.712476
]
[
0.106242
0.784466
0.212476
]
[
0.106242
0.215534
0.787524
]
[
0.606242
0.715534
0.712476
]
[
0.606242
0.284466
0.287524
]
[
0.893758
0.215534
0.787524
]
[
0.893758
0.784466
0.212476
]
[
0.801673
0.532595
0.44331
]
[
0.801673
0.467405
0.55669
]
[
0.698327
0.032595
0.05669
]
[
0.698327
0.967405
0.94331
]
[
0.198327
0.467405
0.55669
]
[
0.198327
0.532595
0.44331
]
[
0.301673
0.967405
0.94331
]
[
0.301673
0.032595
0.05669
]
[
0.899611
0.766972
0.360604
]
[
0.899611
0.233028
0.639396
]
[
0.600389
0.266972
0.139396
]
[
0.600389
0.733028
0.860604
]
[
0.100389
0.233028
0.639396
]
[
0.100389
0.766972
0.360604
]
[
0.399611
0.733028
0.860604
]
[
0.399611
0.266972
0.139396
]
[
0.674338
0.630902
0.466475
]
[
0.674338
0.369098
0.533525
]
[
0.825662
0.130902
0.033525
]
[
0.825662
0.869098
0.966475
]
[
0.325662
0.369098
0.533525
]
[
0.325662
0.630902
0.466475
]
[
0.174338
0.869098
0.966475
]
[
0.174338
0.130902
0.033525
]
[
0.691221
0.541549
0.083607
]
[
0.691221
0.458451
0.916393
]
[
0.808779
0.041549
0.416393
]
[
0.808779
0.958451
0.583607
]
[
0.308779
0.458451
0.916393
]
[
0.308779
0.541549
0.083607
]
[
0.191221
0.958451
0.583607
]
[
0.191221
0.041549
0.416393
]
[
0.898444
0.430174
0.129601
]
[
0.898444
0.569826
0.870399
]
[
0.601556
0.930174
0.370399
]
[
0.601556
0.069826
0.629601
]
[
0.101556
0.569826
0.870399
]
[
0.101556
0.430174
0.129601
]
[
0.398444
0.069826
0.629601
]
[
0.398444
0.930174
0.370399
]
[
0.812779
0.806099
0.874819
]
[
0.812779
0.193901
0.125181
]
[
0.687221
0.306099
0.625181
]
[
0.687221
0.693901
0.374819
]
[
0.187221
0.193901
0.125181
]
[
0.187221
0.806099
0.874819
]
[
0.312779
0.693901
0.374819
]
[
0.312779
0.306099
0.625181
]
[
0.721533
0.568089
0.110875
]
[
0.721533
0.431911
0.889125
]
[
0.778467
0.068089
0.389125
]
[
0.778467
0.931911
0.610875
]
[
0.278467
0.431911
0.889125
]
[
0.278467
0.568089
0.110875
]
[
0.221533
0.931911
0.610875
]
[
0.221533
0.068089
0.389125
]
[
0.693386
0.74136
0.393283
]
[
0.693386
0.25864
0.606717
]
[
0.806614
0.24136
0.106717
]
[
0.806614
0.75864
0.893283
]
[
0.306614
0.25864
0.606717
]
[
0.306614
0.74136
0.393283
]
[
0.193386
0.75864
0.893283
]
[
0.193386
0.24136
0.106717
]
[
0.948797
0.605705
0.183571
]
[
0.948797
0.394295
0.816429
]
[
0.551203
0.105705
0.316429
]
[
0.551203
0.894295
0.683571
]
[
0.051203
0.394295
0.816429
]
[
0.051203
0.605705
0.183571
]
[
0.448797
0.894295
0.683571
]
[
0.448797
0.105705
0.316429
]
[
0.642899
0.51085
0.339664
]
[
0.642899
0.48915
0.660336
]
[
0.857101
0.01085
0.160336
]
[
0.857101
0.98915
0.839664
]
[
0.357101
0.48915
0.660336
]
[
0.357101
0.51085
0.339664
]
[
0.142899
0.98915
0.839664
]
[
0.142899
0.01085
0.160336
]
[
0.676298
0.548357
0.456336
]
[
0.676298
0.451643
0.543664
]
[
0.823702
0.048357
0.043664
]
[
0.823702
0.951643
0.956336
]
[
0.323702
0.451643
0.543664
]
[
0.323702
0.548357
0.456336
]
[
0.176298
0.951643
0.956336
]
[
0.176298
0.048357
0.043664
]
[
0.657747
0.059881
0.250356
]
[
0.657747
0.940119
0.749644
]
[
0.842253
0.559881
0.249644
]
[
0.842253
0.440119
0.750356
]
[
0.342253
0.940119
0.749644
]
[
0.342253
0.059881
0.250356
]
[
0.157747
0.440119
0.750356
]
[
0.157747
0.559881
0.249644
]
[
0.665239
0.449785
0.005237
]
[
0.665239
0.550215
0.994763
]
[
0.834761
0.949785
0.494763
]
[
0.834761
0.050215
0.505237
]
[
0.334761
0.550215
0.994763
]
[
0.334761
0.449785
0.005237
]
[
0.165239
0.050215
0.505237
]
[
0.165239
0.949785
0.494763
]
[
0.5
0.770533
0.287158
]
[
0.5
0.229467
0.712842
]
[
0
0.270533
0.212842
]
[
0
0.729467
0.787158
]
[
0.5
0.233398
0.438177
]
[
0.5
0.766602
0.561823
]
[
0
0.733398
0.061823
]
[
0
0.266602
0.938177
]
[
0.5
0.303679
0.213348
]
[
0.5
0.696321
0.786652
]
[
0
0.803679
0.286652
]
[
0
0.196321
0.713348
]
[
0.5
0.827095
0.025238
]
[
0.5
0.172905
0.974762
]
[
0
0.327095
0.474762
]
[
0
0.672905
0.525238
]
[
0.5
0.531824
0.309193
]
[
0.5
0.468176
0.690807
]
[
0
0.031824
0.190807
]
[
0
0.968176
0.809193
]
[
0.5
0.881388
0.371272
]
[
0.5
0.118612
0.628728
]
[
0
0.381388
0.128728
]
[
0
0.618612
0.871272
]
[
0.5
0.829745
0.25157
]
[
0.5
0.170255
0.74843
]
[
0
0.329745
0.24843
]
[
0
0.670255
0.75157
]
[
0.5
0.337664
0.443245
]
[
0.5
0.662336
0.556755
]
[
0
0.837664
0.056755
]
[
0
0.162336
0.943245
]
[
0.5
0.191169
0.391962
]
[
0.5
0.808831
0.608038
]
[
0
0.691169
0.108038
]
[
0
0.308831
0.891962
]
[
0.5
0.171574
0.476833
]
[
0.5
0.828426
0.523167
]
[
0
0.671574
0.023167
]
[
0
0.328426
0.976833
]
[
0.5
0.278537
0.116348
]
[
0.5
0.721463
0.883652
]
[
0
0.778537
0.383652
]
[
0
0.221463
0.616348
]
[
0.5
0.053218
0.238034
]
[
0.5
0.946782
0.761966
]
[
0
0.553218
0.261966
]
[
0
0.446782
0.738034
]
[
0.5
0.315498
0.271063
]
[
0.5
0.684502
0.728937
]
[
0
0.815498
0.228937
]
[
0
0.184502
0.771063
]
[
0.5
0.750061
0.129326
]
[
0.5
0.249939
0.870674
]
[
0
0.250061
0.370674
]
[
0
0.749939
0.629326
]
[
0.5
0.609984
0.989319
]
[
0.5
0.390016
0.010681
]
[
0
0.109984
0.510681
]
[
0
0.890016
0.489319
]
[
0.5
0.92279
0.035554
]
[
0.5
0.07721
0.964446
]
[
0
0.42279
0.464446
]
[
0
0.57721
0.535554
]
]
}
"species" {
"source-value" [
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"N"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"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" 7.58746422
"source-unit" "angstrom"
}
"b" {
"source-value" 12.08699792
"source-unit" "angstrom"
}
"c" {
"source-value" 25.88470391
"source-unit" "angstrom"
}
}