{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0.069708 0.243753 ] [ 0 0.569708 0.256247 ] [ 0 0.430292 0.743753 ] [ 0 0 0 ] [ 0 0.930292 0.756247 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0 0.648018 0.144278 ] [ 0.5 0.823645 0.396903 ] [ 0 0.851982 0.644278 ] [ 0.5 0.176355 0.603097 ] [ 0.5 0.676355 0.896903 ] [ 0 0.148018 0.355722 ] [ 0.5 0.323645 0.103097 ] [ 0 0.351982 0.855722 ] [ 0 0.265922 0.034579 ] [ 0.5 0.280968 0.7896 ] [ 0.5 0.780968 0.7104 ] [ 0 0.765922 0.465421 ] [ 0 0.234078 0.534579 ] [ 0 0.581309 0.81943 ] [ 0.5 0.052618 0.433878 ] [ 0.5 0.947382 0.566122 ] [ 0 0.418691 0.18057 ] [ 0.5 0.447382 0.933878 ] [ 0 0.734078 0.965421 ] [ 0.5 0.219032 0.2896 ] [ 0 0.081309 0.68057 ] [ 0 0.918691 0.31943 ] [ 0.5 0.719032 0.2104 ] [ 0.5 0.552618 0.066122 ] [ 0 0.584162 0.580014 ] [ 0.5 0.056431 0.18177 ] [ 0.5 0.943569 0.81823 ] [ 0 0.415838 0.419986 ] [ 0.5 0.443569 0.68177 ] [ 0 0.915838 0.080014 ] [ 0 0.084162 0.919986 ] [ 0.5 0.556431 0.31823 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.93760185 "source-unit" "angstrom" } "b" { "source-value" 10.72351621 "source-unit" "angstrom" } "c" { "source-value" 27.55305009 "source-unit" "angstrom" } }