{ "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 0 0 ] [ 0 0.5 0.5 ] [ 0.727489 0.966125 0.325848 ] [ 0.272511 0.466125 0.174152 ] [ 0.272511 0.033875 0.674152 ] [ 0.727489 0.533875 0.825848 ] [ 0.765016 0.556705 0.156289 ] [ 0.765016 0.943295 0.656289 ] [ 0.234984 0.056705 0.343711 ] [ 0.234984 0.443295 0.843711 ] [ 0.2198 0.336142 0.972723 ] [ 0.246987 0.178257 0.220285 ] [ 0.568847 0.431105 0.144121 ] [ 0.7802 0.836142 0.527277 ] [ 0.431153 0.931105 0.355879 ] [ 0.767132 0.180149 0.39718 ] [ 0.431153 0.568895 0.855879 ] [ 0.767132 0.319851 0.89718 ] [ 0.7802 0.663858 0.027277 ] [ 0.31538 0.518816 0.340814 ] [ 0.232868 0.680149 0.10282 ] [ 0.232868 0.819851 0.60282 ] [ 0.68462 0.481184 0.659186 ] [ 0.955811 0.42758 0.184419 ] [ 0.044189 0.92758 0.315581 ] [ 0.568847 0.068895 0.644121 ] [ 0.753013 0.821743 0.779715 ] [ 0.044189 0.57242 0.815581 ] [ 0.31538 0.981184 0.840814 ] [ 0.955811 0.07242 0.684419 ] [ 0.68462 0.018816 0.159186 ] [ 0.246987 0.321743 0.720285 ] [ 0.2198 0.163858 0.472723 ] [ 0.753013 0.678257 0.279715 ] ] } "species" { "source-value" [ "Ba" "Ba" "Mo" "Mo" "Mo" "Mo" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.47283617256 "source-unit" "angstrom" } "b" { "source-value" 7.33288273 "source-unit" "angstrom" } "c" { "source-value" 10.1717686642 "source-unit" "angstrom" } "beta" { "source-value" 95.0925956545 "source-unit" "degree" } }