{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0.052802 0.25654 0.384916 ] [ 0.946868 0.75951 0.390731 ] [ 0.446868 0.24049 0.890731 ] [ 0.053132 0.24049 0.609269 ] [ 0.552802 0.74346 0.884916 ] [ 0.947198 0.74346 0.615084 ] [ 0.447198 0.25654 0.115084 ] [ 0.146059 0.572476 0.383177 ] [ 0.646059 0.427524 0.883177 ] [ 0.853941 0.427524 0.616823 ] [ 0.353941 0.572476 0.116823 ] [ 0.553132 0.75951 0.109269 ] [ 0.25 0.721182 0.75 ] [ 0.75 0.278818 0.25 ] [ 0.328288 0.906124 0.398963 ] [ 0.171712 0.906124 0.101037 ] [ 0.671712 0.093876 0.601037 ] [ 0.828288 0.093876 0.898963 ] [ 0.404691 0.085712 0.608025 ] [ 0.095309 0.085712 0.891975 ] [ 0.595309 0.914288 0.391975 ] [ 0.904691 0.914288 0.108025 ] [ 0.46058 0.213048 0.411916 ] [ 0.03942 0.213048 0.088084 ] [ 0.53942 0.786952 0.588084 ] [ 0.96058 0.786952 0.911916 ] ] } "species" { "source-value" [ "As" "As" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "I" "I" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.336050083 "source-unit" "angstrom" } "b" { "source-value" 7.16780798 "source-unit" "angstrom" } "c" { "source-value" 10.8450429802 "source-unit" "angstrom" } "beta" { "source-value" 107.791316007 "source-unit" "degree" } }