{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "Immm"
}
"basis-atom-coordinates" {
"source-value" [
[
0.206369
0
0.773448
]
[
0.206369
0
0.226552
]
[
0.793631
0
0.226552
]
[
0.793631
0
0.773448
]
[
0.5
0
0.653886
]
[
0.5
0
0.346114
]
[
0
0.299139
0.916284
]
[
0
0.700861
0.083716
]
[
0
0.299139
0.083716
]
[
0
0.700861
0.916284
]
[
0.293624
0.798113
0.824833
]
[
0.293624
0.201887
0.175167
]
[
0.706376
0.798113
0.175167
]
[
0.706376
0.201887
0.824833
]
[
0.706376
0.201887
0.175167
]
[
0.706376
0.798113
0.824833
]
[
0.293624
0.201887
0.824833
]
[
0.293624
0.798113
0.175167
]
[
0.706369
0.5
0.273448
]
[
0.706369
0.5
0.726552
]
[
0.293631
0.5
0.726552
]
[
0.293631
0.5
0.273448
]
[
0
0.5
0.153886
]
[
0
0.5
0.846114
]
[
0.5
0.799139
0.416284
]
[
0.5
0.200861
0.583716
]
[
0.5
0.799139
0.583716
]
[
0.5
0.200861
0.416284
]
[
0.793624
0.298113
0.324833
]
[
0.793624
0.701887
0.675167
]
[
0.206376
0.298113
0.675167
]
[
0.206376
0.701887
0.324833
]
[
0.206376
0.701887
0.675167
]
[
0.206376
0.298113
0.324833
]
[
0.793624
0.701887
0.324833
]
[
0.793624
0.298113
0.675167
]
[
0.323628
0
0.297586
]
[
0.323628
0
0.702414
]
[
0.676372
0
0.702414
]
[
0.676372
0
0.297586
]
[
0.25
0.25
0.75
]
[
0.75
0.25
0.75
]
[
0.75
0.25
0.25
]
[
0.75
0.75
0.75
]
[
0.5
0.217483
0.844224
]
[
0.5
0.782517
0.155776
]
[
0.5
0.217483
0.155776
]
[
0.5
0.782517
0.844224
]
[
0.176457
0.750834
0.885881
]
[
0.176457
0.249166
0.114119
]
[
0.823543
0.750834
0.114119
]
[
0.823543
0.249166
0.114119
]
[
0.823543
0.750834
0.885881
]
[
0.176457
0.249166
0.885881
]
[
0.176457
0.750834
0.114119
]
[
0
0.288839
0
]
[
0
0.711161
0
]
[
0
0
0.24998
]
[
0
0
0.75002
]
[
0.250105
0.908977
0.179133
]
[
0.250105
0.091023
0.820867
]
[
0.749895
0.908977
0.820867
]
[
0.749895
0.091023
0.179133
]
[
0.749895
0.091023
0.820867
]
[
0.749895
0.908977
0.179133
]
[
0.250105
0.091023
0.179133
]
[
0.250105
0.908977
0.820867
]
[
0.5
0.908804
0.604306
]
[
0.5
0.091196
0.395694
]
[
0.5
0.908804
0.395694
]
[
0.5
0.091196
0.604306
]
[
0.823543
0.249166
0.885881
]
[
0.823628
0.5
0.797586
]
[
0.823628
0.5
0.202414
]
[
0.176372
0.5
0.202414
]
[
0.176372
0.5
0.797586
]
[
0.75
0.75
0.25
]
[
0.25
0.75
0.25
]
[
0.25
0.75
0.75
]
[
0.25
0.25
0.25
]
[
0
0.717483
0.344224
]
[
0
0.282517
0.655776
]
[
0
0.717483
0.655776
]
[
0
0.282517
0.344224
]
[
0.676457
0.250834
0.385881
]
[
0.676457
0.749166
0.614119
]
[
0.323543
0.250834
0.614119
]
[
0.323543
0.749166
0.614119
]
[
0.323543
0.250834
0.385881
]
[
0.676457
0.749166
0.385881
]
[
0.676457
0.250834
0.614119
]
[
0.5
0.788839
0.5
]
[
0.5
0.211161
0.5
]
[
0.5
0.5
0.74998
]
[
0.5
0.5
0.25002
]
[
0.750105
0.408977
0.679133
]
[
0.750105
0.591023
0.320867
]
[
0.249895
0.408977
0.320867
]
[
0.249895
0.591023
0.679133
]
[
0.249895
0.591023
0.320867
]
[
0.249895
0.408977
0.679133
]
[
0.750105
0.591023
0.679133
]
[
0.750105
0.408977
0.320867
]
[
0
0.408804
0.104306
]
[
0
0.591196
0.895694
]
[
0
0.408804
0.895694
]
[
0
0.591196
0.104306
]
[
0.323543
0.749166
0.385881
]
]
}
"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"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"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" 7.57120238
"source-unit" "angstrom"
}
"b" {
"source-value" 14.34696844
"source-unit" "angstrom"
}
"c" {
"source-value" 19.13503007
"source-unit" "angstrom"
}
}