{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "P31m"
}
"basis-atom-coordinates" {
"source-value" [
[
0
0.522577
0.257239
]
[
0
0.161926
0.729653
]
[
0.336106
0.828946
0.722
]
[
0.661763
0.661763
0.490324
]
[
0.831572
0.504374
0.489076
]
[
0.338237
0
0.490324
]
[
0.834018
0
0.501087
]
[
0.830835
0.501154
0.990526
]
[
0
0.832814
0.991089
]
[
0.670319
0.169165
0.990526
]
[
0.828946
0.336106
0.722
]
[
0.15838
0.330211
0.258905
]
[
0.498846
0.329681
0.990526
]
[
0.167186
0.167186
0.991089
]
[
0.169165
0.670319
0.990526
]
[
0.329681
0.498846
0.990526
]
[
0.832814
0
0.991089
]
[
0.168428
0.672802
0.489076
]
[
0.504374
0.831572
0.489076
]
[
0.327198
0.495626
0.489076
]
[
0
0.834018
0.501087
]
[
0.838074
0.838074
0.729653
]
[
0.492839
0.663894
0.722
]
[
0
0.338237
0.490324
]
[
0.165982
0.165982
0.501087
]
[
0.672802
0.168428
0.489076
]
[
0.171832
0.84162
0.258905
]
[
0.522577
0
0.257239
]
[
0.161926
0
0.729653
]
[
0.84162
0.171832
0.258905
]
[
0.171054
0.507161
0.722
]
[
0.669789
0.828168
0.258905
]
[
0.828168
0.669789
0.258905
]
[
0.495626
0.327198
0.489076
]
[
0.501154
0.830835
0.990526
]
[
0.330211
0.15838
0.258905
]
[
0.663894
0.492839
0.722
]
[
0.477423
0.477423
0.257239
]
[
0.507161
0.171054
0.722
]
[
0.333333
0.666667
0.233301
]
[
0
0
0.225855
]
[
0.66749
0
0.748527
]
[
0.33251
0.33251
0.748527
]
[
0.666667
0.333333
0.233301
]
[
0
0.66749
0.748527
]
[
0.659445
0.659445
0.99166
]
[
0
0.340555
0.99166
]
[
0.340555
0
0.99166
]
[
0.661078
0.513065
0.897721
]
[
0.473108
0.662587
0.543784
]
[
0.459735
0.330603
0.695399
]
[
0.533347
0.325548
0.284543
]
[
0.851683
0.193722
0.082997
]
[
0.810521
0.337413
0.543784
]
[
0.662587
0.473108
0.543784
]
[
0
0.335366
0.692485
]
[
0.816406
0.143002
0.435546
]
[
0.203791
0.203791
0.697113
]
[
0.330541
0.330541
0.897927
]
[
0.669397
0.129133
0.695399
]
[
0.148317
0.342038
0.082997
]
[
0.139192
0
0.55547
]
[
0
0
0.77391
]
[
0.354835
0
0.290425
]
[
0.513065
0.661078
0.897721
]
[
0.130087
0
0.273846
]
[
0.461608
0.461608
0.434352
]
[
0
0.692382
0.224551
]
[
0.507166
0.507166
0.082051
]
[
0.189479
0.526892
0.543784
]
[
0.326595
0.183594
0.435546
]
[
0.666667
0.333333
0.083721
]
[
0.645165
0.645165
0.290425
]
[
0.657962
0.806278
0.082997
]
[
0
0.538392
0.434352
]
[
0.666667
0.333333
0.758632
]
[
0.526892
0.189479
0.543784
]
[
0.806278
0.657962
0.082997
]
[
0
0.130087
0.273846
]
[
0.338922
0.851986
0.897721
]
[
0.669459
0
0.897927
]
[
0.330603
0.459735
0.695399
]
[
0
0.190055
0.901836
]
[
0.692382
0
0.224551
]
[
0.337413
0.810521
0.543784
]
[
0
0.354835
0.290425
]
[
0.325548
0.533347
0.284543
]
[
0.307618
0.307618
0.224551
]
[
0.333333
0.666667
0.083721
]
[
0
0
0.075033
]
[
0.193722
0.851683
0.082997
]
[
0.190055
0
0.901836
]
[
0.335366
0
0.692485
]
[
0.129133
0.669397
0.695399
]
[
0.2078
0.674452
0.284543
]
[
0.466653
0.7922
0.284543
]
[
0.7922
0.466653
0.284543
]
[
0.674452
0.2078
0.284543
]
[
0.492834
0
0.082051
]
[
0.809945
0.809945
0.901836
]
[
0
0.796209
0.697113
]
[
0
0.669459
0.897927
]
[
0.143002
0.816406
0.435546
]
[
0
0.492834
0.082051
]
[
0.486935
0.148014
0.897721
]
[
0.851986
0.338922
0.897721
]
[
0.673405
0.856998
0.435546
]
[
0.664634
0.664634
0.692485
]
[
0.796209
0
0.697113
]
[
0.860808
0.860808
0.55547
]
[
0.148014
0.486935
0.897721
]
[
0.869913
0.869913
0.273846
]
[
0.342038
0.148317
0.082997
]
[
0.538392
0
0.434352
]
[
0.856998
0.673405
0.435546
]
[
0
0.139192
0.55547
]
[
0.333333
0.666667
0.758632
]
[
0.183594
0.326595
0.435546
]
[
0.540265
0.870867
0.695399
]
[
0.870867
0.540265
0.695399
]
]
}
"species" {
"source-value" [
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Mn"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Sb"
"Sb"
"Sb"
"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" 11.8244826474
"source-unit" "angstrom"
}
"c" {
"source-value" 11.16012657
"source-unit" "angstrom"
}
}