{
"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" [
[
0.238709
0.518608
0.944075
]
[
0.238709
0.981392
0.444075
]
[
0.761291
0.018608
0.555925
]
[
0.761291
0.481392
0.055925
]
[
0
0.5
0.5
]
[
0
0
0
]
[
0.232921
0.446394
0.764596
]
[
0.232921
0.053606
0.264596
]
[
0.767079
0.946394
0.735404
]
[
0.767079
0.553606
0.235404
]
[
0.066037
0.720739
0.645855
]
[
0.066037
0.779261
0.145855
]
[
0.461788
0.673506
0.653136
]
[
0.538212
0.173506
0.846864
]
[
0.461788
0.826494
0.153136
]
[
0.538212
0.326494
0.346864
]
[
0.933963
0.220739
0.854145
]
[
0.933963
0.279261
0.354145
]
[
0.062588
0.322719
0.614739
]
[
0.062588
0.177281
0.114739
]
[
0.153861
0.069309
0.709154
]
[
0.151149
0.844144
0.809862
]
[
0.184356
0.206964
0.569262
]
[
0.153861
0.430691
0.209154
]
[
0.151149
0.655856
0.309862
]
[
0.184356
0.293036
0.069262
]
[
0.336202
0.006333
0.953888
]
[
0.3468
0.565023
0.5275
]
[
0.355596
0.826671
0.802646
]
[
0.336202
0.493667
0.453888
]
[
0.354573
0.097957
0.737641
]
[
0.3468
0.934977
0.0275
]
[
0.355596
0.673329
0.302646
]
[
0.354573
0.402043
0.237641
]
[
0.417033
0.079471
0.611081
]
[
0.438271
0.298138
0.582369
]
[
0.417033
0.420529
0.111081
]
[
0.561729
0.798138
0.917631
]
[
0.438271
0.201862
0.082369
]
[
0.582967
0.579471
0.888919
]
[
0.561729
0.701862
0.417631
]
[
0.582967
0.920529
0.388919
]
[
0.645427
0.597957
0.762359
]
[
0.644404
0.326671
0.697354
]
[
0.6532
0.065023
0.9725
]
[
0.645427
0.902043
0.262359
]
[
0.663798
0.506333
0.546112
]
[
0.644404
0.173329
0.197354
]
[
0.6532
0.434977
0.4725
]
[
0.663798
0.993667
0.046112
]
[
0.815644
0.706964
0.930738
]
[
0.848851
0.344144
0.690138
]
[
0.846139
0.569309
0.790846
]
[
0.815644
0.793036
0.430738
]
[
0.848851
0.155856
0.190138
]
[
0.846139
0.930691
0.290846
]
[
0.937412
0.822719
0.885261
]
[
0.937412
0.677281
0.385261
]
[
0.015045
0.396443
0.818159
]
[
0.996466
0.703886
0.57488
]
[
0.063399
0.519278
0.682692
]
[
0.015045
0.103557
0.318159
]
[
0.062504
0.264185
0.570319
]
[
0.996466
0.796114
0.07488
]
[
0.063399
0.980722
0.182692
]
[
0.062504
0.235815
0.070319
]
[
0.265094
0.941691
0.987376
]
[
0.249344
0.746632
0.810252
]
[
0.24813
0.169485
0.719538
]
[
0.273618
0.789182
0.644028
]
[
0.265094
0.558309
0.487376
]
[
0.249344
0.753368
0.310252
]
[
0.24813
0.330515
0.219538
]
[
0.273618
0.710818
0.144028
]
[
0.406192
0.34568
0.839664
]
[
0.402475
0.15711
0.570443
]
[
0.45793
0.536977
0.713705
]
[
0.406192
0.15432
0.339664
]
[
0.516394
0.048824
0.90911
]
[
0.483606
0.548824
0.59089
]
[
0.402475
0.34289
0.070443
]
[
0.45793
0.963023
0.213705
]
[
0.54207
0.036977
0.786295
]
[
0.597525
0.65711
0.929557
]
[
0.516394
0.451176
0.40911
]
[
0.483606
0.951176
0.09089
]
[
0.593808
0.84568
0.660336
]
[
0.54207
0.463023
0.286295
]
[
0.597525
0.84289
0.429557
]
[
0.593808
0.65432
0.160336
]
[
0.726382
0.289182
0.855972
]
[
0.75187
0.669485
0.780462
]
[
0.750656
0.246632
0.689748
]
[
0.734906
0.441691
0.512624
]
[
0.726382
0.210818
0.355972
]
[
0.75187
0.830515
0.280462
]
[
0.750656
0.253368
0.189748
]
[
0.734906
0.058309
0.012624
]
[
0.937496
0.764185
0.929681
]
[
0.936601
0.019278
0.817308
]
[
0.003534
0.203886
0.92512
]
[
0.937496
0.735815
0.429681
]
[
0.984955
0.896443
0.681841
]
[
0.936601
0.480722
0.317308
]
[
0.003534
0.296114
0.42512
]
[
0.984955
0.603557
0.181841
]
]
}
"species" {
"source-value" [
"K"
"K"
"K"
"K"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"Mg"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"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"
"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" 7.5982995
"source-unit" "angstrom"
}
"b" {
"source-value" 6.6490725
"source-unit" "angstrom"
}
"c" {
"source-value" 20.54155355
"source-unit" "angstrom"
}
"beta" {
"source-value" 93.2225329
"source-unit" "degree"
}
}