{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.687221 0.25 0.531976 ] [ 0.246717 0.75 0.996826 ] [ 0.312779 0.75 0.468024 ] [ 0.753283 0.25 0.003174 ] [ 0.780915 0.75 0.278304 ] [ 0.219085 0.25 0.721696 ] [ 0.303988 0.25 0.209094 ] [ 0.696012 0.75 0.790906 ] [ 0.058017 0.25 0.347642 ] [ 0.941983 0.75 0.652358 ] [ 0.807363 0.75 0.985545 ] [ 0.192637 0.25 0.014455 ] [ 0.454085 0.016105 0.257702 ] [ 0.545915 0.983895 0.742298 ] [ 0.454085 0.483895 0.257702 ] [ 0.545915 0.516105 0.742298 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "V" "V" "S" "S" "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" 6.70663809104 "source-unit" "angstrom" } "b" { "source-value" 5.99378388 "source-unit" "angstrom" } "c" { "source-value" 8.86380984394 "source-unit" "angstrom" } "beta" { "source-value" 102.63858468 "source-unit" "degree" } }