{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "P4/nmm"
}
"basis-atom-coordinates" {
"source-value" [
[
0.143267
0.244387
0.406719
]
[
0.69194
0.419076
0.039211
]
[
0.080924
0.19194
0.039211
]
[
0.244387
0.143267
0.593281
]
[
0.419076
0.69194
0.960789
]
[
0.755613
0.856733
0.593281
]
[
0.356733
0.744387
0.593281
]
[
0.69239
0.920249
0.249372
]
[
0.420249
0.80761
0.249372
]
[
0.744387
0.643267
0.406719
]
[
0.69239
0.079751
0.249372
]
[
0.579751
0.19239
0.249372
]
[
0.80806
0.080924
0.960789
]
[
0.19239
0.579751
0.750628
]
[
0.19239
0.420249
0.750628
]
[
0.643267
0.255613
0.593281
]
[
0.80761
0.579751
0.750628
]
[
0.856733
0.755613
0.406719
]
[
0.744387
0.356733
0.406719
]
[
0.19194
0.080924
0.960789
]
[
0.919076
0.80806
0.039211
]
[
0.255613
0.356733
0.406719
]
[
0.079751
0.30761
0.750628
]
[
0.80761
0.420249
0.750628
]
[
0.580924
0.30806
0.960789
]
[
0.143267
0.755613
0.406719
]
[
0.255613
0.643267
0.406719
]
[
0.30806
0.580924
0.039211
]
[
0.80806
0.919076
0.960789
]
[
0.643267
0.744387
0.593281
]
[
0.856733
0.244387
0.406719
]
[
0.30806
0.419076
0.039211
]
[
0.920249
0.30761
0.750628
]
[
0.079751
0.69239
0.750628
]
[
0.69194
0.580924
0.039211
]
[
0.419076
0.30806
0.960789
]
[
0.19194
0.919076
0.960789
]
[
0.579751
0.80761
0.249372
]
[
0.080924
0.80806
0.039211
]
[
0.755613
0.143267
0.593281
]
[
0.580924
0.69194
0.960789
]
[
0.30761
0.920249
0.249372
]
[
0.356733
0.255613
0.593281
]
[
0.420249
0.19239
0.249372
]
[
0.920249
0.69239
0.750628
]
[
0.244387
0.856733
0.593281
]
[
0.30761
0.079751
0.249372
]
[
0.919076
0.19194
0.039211
]
[
0.878494
0.121506
0
]
[
0.121506
0.121506
0
]
[
0.673361
0
0.222443
]
[
0.248359
0.897168
0.10962
]
[
0.797632
0.702368
0.34246
]
[
0.677934
0.322066
0.5
]
[
0.897168
0.751641
0.89038
]
[
0.397168
0.251641
0.10962
]
[
0.907988
0.718968
0.547328
]
[
0.251641
0.602832
0.89038
]
[
0.220662
0.901072
0.763648
]
[
0.375718
0.124282
0.211106
]
[
0.602832
0.748359
0.10962
]
[
0.781032
0.407988
0.547328
]
[
0.173361
0.5
0.777557
]
[
0.397168
0.748359
0.10962
]
[
0.797632
0.297632
0.34246
]
[
0.826639
0.5
0.777557
]
[
0.5
0.676227
0.972481
]
[
0.676227
0.5
0.027519
]
[
0.720662
0.401072
0.236352
]
[
0.677934
0.677934
0.5
]
[
0.177934
0.822066
0.5
]
[
0.781032
0.592012
0.547328
]
[
0.901072
0.220662
0.236352
]
[
0.875718
0.624282
0.788894
]
[
0.281032
0.092012
0.452672
]
[
0.751641
0.102832
0.10962
]
[
0.718968
0.092012
0.452672
]
[
0
0.176227
0.027519
]
[
0.878494
0.878494
0
]
[
0.218968
0.592012
0.547328
]
[
0.102832
0.248359
0.89038
]
[
0.176227
0
0.972481
]
[
0.326639
0
0.222443
]
[
0.901072
0.779338
0.236352
]
[
0.297632
0.202368
0.65754
]
[
0.322066
0.677934
0.5
]
[
0.624282
0.875718
0.211106
]
[
0.092012
0.281032
0.547328
]
[
0.378494
0.378494
0
]
[
0.124282
0.375718
0.788894
]
[
0.718968
0.907988
0.452672
]
[
0.748359
0.397168
0.89038
]
[
0.220662
0.098928
0.763648
]
[
0.202368
0.702368
0.34246
]
[
0.102832
0.751641
0.89038
]
[
0.124282
0.624282
0.788894
]
[
0.822066
0.822066
0.5
]
[
0.251641
0.397168
0.89038
]
[
0.5
0.826639
0.222443
]
[
0.702368
0.797632
0.65754
]
[
0
0.823773
0.027519
]
[
0.897168
0.248359
0.89038
]
[
0.751641
0.897168
0.10962
]
[
0.322066
0.322066
0.5
]
[
0.621506
0.378494
0
]
[
0.907988
0.281032
0.547328
]
[
0.401072
0.720662
0.763648
]
[
0.5
0.173361
0.222443
]
[
0.202368
0.297632
0.34246
]
[
0.598928
0.279338
0.763648
]
[
0
0.673361
0.777557
]
[
0.621506
0.621506
0
]
[
0.823773
0
0.972481
]
[
0.598928
0.720662
0.763648
]
[
0.602832
0.251641
0.10962
]
[
0.592012
0.218968
0.452672
]
[
0.098928
0.779338
0.236352
]
[
0.720662
0.598928
0.236352
]
[
0.407988
0.218968
0.452672
]
[
0.323773
0.5
0.027519
]
[
0.779338
0.098928
0.763648
]
[
0.375718
0.875718
0.211106
]
[
0.279338
0.598928
0.236352
]
[
0.779338
0.901072
0.763648
]
[
0.248359
0.102832
0.10962
]
[
0.177934
0.177934
0.5
]
[
0.401072
0.279338
0.763648
]
[
0.098928
0.220662
0.236352
]
[
0.121506
0.878494
0
]
[
0.5
0.323773
0.972481
]
[
0.281032
0.907988
0.452672
]
[
0.378494
0.621506
0
]
[
0.592012
0.781032
0.452672
]
[
0.297632
0.797632
0.65754
]
[
0
0.326639
0.777557
]
[
0.875718
0.375718
0.788894
]
[
0.092012
0.718968
0.547328
]
[
0.279338
0.401072
0.236352
]
[
0.822066
0.177934
0.5
]
[
0.218968
0.407988
0.547328
]
[
0.748359
0.602832
0.89038
]
[
0.407988
0.781032
0.452672
]
[
0.624282
0.124282
0.211106
]
[
0.702368
0.202368
0.65754
]
]
}
"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"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"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" 19.60776162
"source-unit" "angstrom"
}
"c" {
"source-value" 7.49645018
"source-unit" "angstrom"
}
}