{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "P2_1/c"
}
"basis-atom-coordinates" {
"source-value" [
[
0.222805
0.488363
0.48724
]
[
0.777195
0.988363
0.01276
]
[
0.777195
0.511637
0.51276
]
[
0.222805
0.011637
0.98724
]
[
0.332047
0.387842
0.662919
]
[
0.667953
0.887842
0.837081
]
[
0.667953
0.612158
0.337081
]
[
0.332047
0.112158
0.162919
]
[
0.221953
0.437619
0.671468
]
[
0.778047
0.937619
0.828532
]
[
0.778047
0.562381
0.328532
]
[
0.221953
0.062381
0.171468
]
[
0.421098
0.664689
0.294366
]
[
0.578902
0.164689
0.205634
]
[
0.578902
0.335311
0.705634
]
[
0.421098
0.835311
0.794366
]
[
0.104511
0.699263
0.340751
]
[
0.895489
0.199263
0.159249
]
[
0.895489
0.300737
0.659249
]
[
0.104511
0.800737
0.840751
]
[
0.514474
0.397139
0.60716
]
[
0.485526
0.897139
0.89284
]
[
0.485526
0.602861
0.39284
]
[
0.514474
0.102861
0.10716
]
[
0.416246
0.547
0.514308
]
[
0.583754
0.047
0.985692
]
[
0.583754
0.453
0.485692
]
[
0.416246
0.953
0.014308
]
[
0.266894
0.968514
0.604358
]
[
0.733106
0.468514
0.895642
]
[
0.733106
0.031486
0.395642
]
[
0.266894
0.531486
0.104358
]
[
0.569146
0.915042
0.52474
]
[
0.430854
0.415042
0.97526
]
[
0.430854
0.084958
0.47526
]
[
0.569146
0.584958
0.02474
]
[
0.067698
0.270835
0.396084
]
[
0.932302
0.770835
0.103916
]
[
0.932302
0.729165
0.603916
]
[
0.067698
0.229165
0.896084
]
[
0.118728
0.221068
0.501225
]
[
0.881272
0.721068
0.998775
]
[
0.881272
0.778932
0.498775
]
[
0.118728
0.278932
0.001225
]
[
0.094772
0.718178
0.506375
]
[
0.905228
0.218178
0.993625
]
[
0.905228
0.281822
0.493625
]
[
0.094772
0.781822
0.006375
]
[
0.026682
0.553425
0.321784
]
[
0.973318
0.053425
0.178216
]
[
0.973318
0.446575
0.678216
]
[
0.026682
0.946575
0.821784
]
[
0.183897
0.240364
0.318543
]
[
0.816103
0.740364
0.181457
]
[
0.816103
0.759636
0.681457
]
[
0.183897
0.259636
0.818543
]
[
0.237912
0.393029
0.308034
]
[
0.762088
0.893029
0.191966
]
[
0.762088
0.606971
0.691966
]
[
0.237912
0.106971
0.808034
]
[
0.491689
0.285957
0.769589
]
[
0.508311
0.785957
0.730411
]
[
0.508311
0.714043
0.230411
]
[
0.491689
0.214043
0.269589
]
[
0.491144
0.987769
0.627384
]
[
0.508856
0.487769
0.872616
]
[
0.508856
0.012231
0.372616
]
[
0.491144
0.512231
0.127384
]
[
0.452485
0.323909
0.87711
]
[
0.547515
0.823909
0.62289
]
[
0.547515
0.676091
0.12289
]
[
0.452485
0.176091
0.37711
]
[
0.134759
0.537433
0.796252
]
[
0.865241
0.037433
0.703748
]
[
0.865241
0.462567
0.203748
]
[
0.134759
0.962567
0.296252
]
[
0.160081
0.015424
0.626869
]
[
0.839919
0.515424
0.873131
]
[
0.839919
0.984576
0.373131
]
[
0.160081
0.484576
0.126869
]
[
0.25432
0.389757
0.629861
]
[
0.74568
0.889757
0.870139
]
[
0.74568
0.610243
0.370139
]
[
0.25432
0.110243
0.129861
]
[
0.249871
0.695388
0.542216
]
[
0.750129
0.195388
0.957784
]
[
0.750129
0.304612
0.457784
]
[
0.249871
0.804612
0.042216
]
[
0.379003
0.454146
0.517917
]
[
0.620997
0.954146
0.982083
]
[
0.620997
0.545854
0.482083
]
[
0.379003
0.045854
0.017917
]
[
0.094096
0.600471
0.366989
]
[
0.905904
0.100471
0.133011
]
[
0.905904
0.399529
0.633011
]
[
0.094096
0.899529
0.866989
]
[
0.091268
0.30891
0.460438
]
[
0.908732
0.80891
0.039562
]
[
0.908732
0.69109
0.539562
]
[
0.091268
0.19109
0.960438
]
[
0.147764
0.657108
0.555382
]
[
0.852236
0.157108
0.944618
]
[
0.852236
0.342892
0.444618
]
[
0.147764
0.842892
0.055382
]
[
0.214021
0.33557
0.351539
]
[
0.785979
0.83557
0.148461
]
[
0.785979
0.66443
0.648461
]
[
0.214021
0.16443
0.851539
]
[
0.589083
0.386655
0.652845
]
[
0.410917
0.886655
0.847155
]
[
0.410917
0.613345
0.347155
]
[
0.589083
0.113345
0.152845
]
]
}
"species" {
"source-value" [
"Sc"
"Sc"
"Sc"
"Sc"
"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"
"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"
]
}
"cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"temperature" {
"source-value" 0
"source-unit" "K"
}
"a" {
"source-value" 13.30423598
"source-unit" "angstrom"
}
"b" {
"source-value" 8.87333739
"source-unit" "angstrom"
}
"c" {
"source-value" 15.31824761
"source-unit" "angstrom"
}
"beta" {
"source-value" 111.37738681
"source-unit" "degree"
}
}