{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "Pmmm"
}
"basis-atom-coordinates" {
"source-value" [
[
0.247803
0.745369
0.438477
]
[
0.246966
0.74442
0.687811
]
[
0.251255
0.746152
0.937573
]
[
0.248227
0.746061
0.189055
]
[
0.246966
0.74442
0.312189
]
[
0.247803
0.254631
0.438477
]
[
0.247803
0.745369
0.561523
]
[
0.246966
0.25558
0.687811
]
[
0.248227
0.746061
0.810945
]
[
0.251255
0.253848
0.937573
]
[
0.248227
0.253939
0.189055
]
[
0.251255
0.746152
0.062427
]
[
0.246966
0.25558
0.312189
]
[
0.247803
0.254631
0.561523
]
[
0.248227
0.253939
0.810945
]
[
0.251255
0.253848
0.062427
]
[
0.752197
0.745369
0.438477
]
[
0.753034
0.74442
0.687811
]
[
0.748745
0.746152
0.937573
]
[
0.751773
0.746061
0.189055
]
[
0.752197
0.254631
0.438477
]
[
0.753034
0.74442
0.312189
]
[
0.753034
0.25558
0.687811
]
[
0.748745
0.253848
0.937573
]
[
0.752197
0.745369
0.561523
]
[
0.751773
0.746061
0.810945
]
[
0.748745
0.746152
0.062427
]
[
0.751773
0.253939
0.189055
]
[
0.753034
0.25558
0.312189
]
[
0.752197
0.254631
0.561523
]
[
0.751773
0.253939
0.810945
]
[
0.748745
0.253848
0.062427
]
[
0
0
0.374968
]
[
0
0.5
0.375196
]
[
0
0
0.625032
]
[
0
0.5
0.624804
]
[
0
0
0.874833
]
[
0
0.5
0.874696
]
[
0
0.5
0
]
[
0
0
0.125167
]
[
0
0.5
0.125304
]
[
0.5
0
0.250657
]
[
0.5
0
0.5
]
[
0.5
0
0.749343
]
[
0.5
0
0
]
[
0.5
0
0.374885
]
[
0.5
0
0.625115
]
[
0.5
0
0.873854
]
[
0.5
0
0.126146
]
[
0
0.286977
0.297519
]
[
0
0.713023
0.297519
]
[
0
0.28684
0.452143
]
[
0
0.28684
0.547857
]
[
0
0.71316
0.547857
]
[
0
0.286977
0.702481
]
[
0
0.287603
0.798323
]
[
0
0.712397
0.798323
]
[
0
0.30508
0.955108
]
[
0
0.30508
0.044892
]
[
0
0.69492
0.955108
]
[
0
0.69492
0.044892
]
[
0.188188
0
0.328989
]
[
0.188095
0
0.579194
]
[
0.188095
0
0.420806
]
[
0.188509
0
0.829568
]
[
0.182371
0
0.922914
]
[
0.188188
0
0.671011
]
[
0.182371
0
0.077086
]
[
0.188509
0
0.170432
]
[
0.188673
0.315888
0.374915
]
[
0.188673
0.684112
0.374915
]
[
0.188673
0.684112
0.625085
]
[
0.188673
0.315888
0.625085
]
[
0.188309
0.312903
0.875841
]
[
0.188309
0.687097
0.875841
]
[
0.188309
0.312903
0.124159
]
[
0.188309
0.687097
0.124159
]
[
0.304078
0.5
0.447993
]
[
0.30456
0.5
0.698358
]
[
0.305922
0.5
0.948464
]
[
0.303724
0.5
0.197039
]
[
0.30456
0.5
0.301642
]
[
0.304078
0.5
0.552007
]
[
0.303724
0.5
0.802961
]
[
0.305922
0.5
0.051536
]
[
0.309891
0.183475
0.249786
]
[
0.310679
0.18313
0.5
]
[
0.309891
0.816525
0.249786
]
[
0.309891
0.183475
0.750214
]
[
0.310679
0.81687
0.5
]
[
0.309702
0.184963
0
]
[
0.309891
0.816525
0.750214
]
[
0.309702
0.815037
0
]
[
0.5
0.811469
0.579572
]
[
0.5
0.188531
0.420428
]
[
0.5
0.811699
0.329146
]
[
0.5
0.188301
0.670854
]
[
0.5
0.811363
0.079418
]
[
0.5
0.188637
0.920582
]
[
0.5
0.809824
0.829454
]
[
0.5
0.190176
0.170546
]
[
0.5
0.188301
0.329146
]
[
0.5
0.188531
0.579572
]
[
0.5
0.190176
0.829454
]
[
0.5
0.188637
0.079418
]
[
0.5
0.811699
0.670854
]
[
0.5
0.811469
0.420428
]
[
0.5
0.809824
0.170546
]
[
0.5
0.811363
0.920582
]
[
0.690109
0.183475
0.249786
]
[
0.690109
0.816525
0.249786
]
[
0.689321
0.18313
0.5
]
[
0.690109
0.183475
0.750214
]
[
0.689321
0.81687
0.5
]
[
0.690109
0.816525
0.750214
]
[
0.690298
0.184963
0
]
[
0.690298
0.815037
0
]
[
0.69544
0.5
0.301642
]
[
0.695922
0.5
0.552007
]
[
0.694078
0.5
0.051536
]
[
0.696276
0.5
0.802961
]
[
0.695922
0.5
0.447993
]
[
0.69544
0.5
0.698358
]
[
0.694078
0.5
0.948464
]
[
0.696276
0.5
0.197039
]
[
0.811327
0.315888
0.374915
]
[
0.811327
0.684112
0.374915
]
[
0.811327
0.315888
0.625085
]
[
0.81169
0.312903
0.875841
]
[
0.811327
0.684112
0.625085
]
[
0.81169
0.687097
0.875841
]
[
0.81169
0.312903
0.124159
]
[
0.81169
0.687097
0.124159
]
[
0.811812
0
0.328989
]
[
0.811905
0
0.420806
]
[
0.811905
0
0.579194
]
[
0.811491
0
0.829568
]
[
0.817629
0
0.922914
]
[
0.817629
0
0.077086
]
[
0.811812
0
0.671011
]
[
0.811491
0
0.170432
]
[
0
0.71316
0.452143
]
[
0
0.713023
0.702481
]
[
0
0.287603
0.201677
]
[
0
0.712397
0.201677
]
]
}
"species" {
"source-value" [
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Ta"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"Cu"
"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" 7.5727533
"source-unit" "angstrom"
}
"b" {
"source-value" 7.58866151
"source-unit" "angstrom"
}
"c" {
"source-value" 30.51388974
"source-unit" "angstrom"
}
}