{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "Cm"
}
"basis-atom-coordinates" {
"source-value" [
[
0.125017
0.125049
0.000074
]
[
0.374845
0.874877
0.499642
]
[
0.374845
0.125123
0.499642
]
[
0.37509
0.374628
0.499707
]
[
0.124769
0.374748
0.000716
]
[
0.125017
0.874951
0.000074
]
[
0.124769
0.625252
0.000716
]
[
0.87509
0.125372
0.499707
]
[
0.625017
0.625049
0.000074
]
[
0.874845
0.374877
0.499642
]
[
0.874845
0.625123
0.499642
]
[
0.87509
0.874628
0.499707
]
[
0.624769
0.874748
0.000716
]
[
0.625017
0.374951
0.000074
]
[
0.624769
0.125252
0.000716
]
[
0.37509
0.625372
0.499707
]
[
0.137566
0.5
0.717937
]
[
0.637566
0
0.717937
]
[
0.361363
0
0.218235
]
[
0.38824
0.250056
0.78194
]
[
0.111756
0.24977
0.281858
]
[
0.111756
0.75023
0.281858
]
[
0.138061
0
0.718136
]
[
0.861553
0
0.218043
]
[
0.88824
0.249944
0.78194
]
[
0.861363
0.5
0.218235
]
[
0.88824
0.750056
0.78194
]
[
0.611756
0.74977
0.281858
]
[
0.611756
0.25023
0.281858
]
[
0.638061
0.5
0.718136
]
[
0.361553
0.5
0.218043
]
[
0.38824
0.749944
0.78194
]
[
0.333938
0.250065
0.094905
]
[
0.414544
0
0.906595
]
[
0.083767
0.5
0.404263
]
[
0.083738
0
0.405034
]
[
0.166931
0.751074
0.594382
]
[
0.166931
0.248926
0.594382
]
[
0.833938
0.249935
0.094905
]
[
0.916715
0
0.905822
]
[
0.833938
0.750065
0.094905
]
[
0.914544
0.5
0.906595
]
[
0.583767
0
0.404263
]
[
0.583738
0.5
0.405034
]
[
0.666931
0.251074
0.594382
]
[
0.666931
0.748926
0.594382
]
[
0.333938
0.749935
0.094905
]
[
0.416715
0.5
0.905822
]
[
0.232927
0.146879
0.664538
]
[
0.253123
0
0.903942
]
[
0.267005
0.148508
0.165409
]
[
0.271844
0.250116
0.956984
]
[
0.47777
0
0.044008
]
[
0.480966
0.101732
0.836105
]
[
0.980966
0.398268
0.836105
]
[
0.983094
0.898513
0.834823
]
[
0.49543
0.250055
0.097248
]
[
0.005404
0.250467
0.597418
]
[
0.005404
0.749533
0.597418
]
[
0.017059
0.398333
0.333924
]
[
0.01678
0.898422
0.334417
]
[
0.517059
0.101667
0.333924
]
[
0.0216
0
0.542929
]
[
0.021028
0.5
0.54193
]
[
0.228004
0.750829
0.456055
]
[
0.228004
0.249171
0.456055
]
[
0.236367
0.349238
0.664645
]
[
0.736367
0.150762
0.664645
]
[
0.232927
0.853121
0.664538
]
[
0.245241
0
0.402526
]
[
0.245079
0.5
0.402875
]
[
0.7553
0
0.903416
]
[
0.267031
0.351665
0.165516
]
[
0.767031
0.148335
0.165516
]
[
0.267005
0.851492
0.165409
]
[
0.771844
0.249884
0.956984
]
[
0.978559
0
0.043697
]
[
0.983094
0.101487
0.834823
]
[
0.99543
0.249945
0.097248
]
[
0.01678
0.101578
0.334417
]
[
0.732927
0.646879
0.664538
]
[
0.753123
0.5
0.903942
]
[
0.767005
0.648508
0.165409
]
[
0.771844
0.750116
0.956984
]
[
0.97777
0.5
0.044008
]
[
0.980966
0.601732
0.836105
]
[
0.480966
0.898268
0.836105
]
[
0.483094
0.398513
0.834823
]
[
0.99543
0.750055
0.097248
]
[
0.505404
0.750467
0.597418
]
[
0.505404
0.249533
0.597418
]
[
0.517059
0.898333
0.333924
]
[
0.51678
0.398422
0.334417
]
[
0.017059
0.601667
0.333924
]
[
0.5216
0.5
0.542929
]
[
0.521028
0
0.54193
]
[
0.728004
0.250829
0.456055
]
[
0.728004
0.749171
0.456055
]
[
0.736367
0.849238
0.664645
]
[
0.236367
0.650762
0.664645
]
[
0.732927
0.353121
0.664538
]
[
0.745241
0.5
0.402526
]
[
0.745079
0
0.402875
]
[
0.2553
0.5
0.903416
]
[
0.767031
0.851665
0.165516
]
[
0.267031
0.648335
0.165516
]
[
0.767005
0.351492
0.165409
]
[
0.271844
0.749884
0.956984
]
[
0.478559
0.5
0.043697
]
[
0.483094
0.601487
0.834823
]
[
0.49543
0.749945
0.097248
]
[
0.51678
0.601578
0.334417
]
]
}
"species" {
"source-value" [
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Mn"
"Mn"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"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" 9.50941914
"source-unit" "angstrom"
}
"b" {
"source-value" 12.18110772
"source-unit" "angstrom"
}
"c" {
"source-value" 10.44413153
"source-unit" "angstrom"
}
"beta" {
"source-value" 90.00157691
"source-unit" "degree"
}
}