{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.910945 0 0.037318 ] [ 0.089055 0 0.962682 ] [ 0.827308 0.5 0.262743 ] [ 0.172692 0.5 0.737257 ] [ 0.848436 0 0.585412 ] [ 0.151564 0 0.414588 ] [ 0.410945 0.5 0.037318 ] [ 0.589055 0.5 0.962682 ] [ 0.327308 0 0.262743 ] [ 0.672692 0 0.737257 ] [ 0.348436 0.5 0.585412 ] [ 0.651564 0.5 0.414588 ] [ 0.085569 0.5 0.491997 ] [ 0.914431 0.5 0.508003 ] [ 0.813467 0.5 0.981648 ] [ 0.186533 0.5 0.018352 ] [ 0.922972 0 0.272995 ] [ 0.077028 0 0.727005 ] [ 0.246497 0.5 0.357404 ] [ 0.753503 0.5 0.642596 ] [ 0.585569 0 0.491997 ] [ 0.414431 0 0.508003 ] [ 0.313467 0 0.981648 ] [ 0.686533 0 0.018352 ] [ 0.422972 0.5 0.272995 ] [ 0.577028 0.5 0.727005 ] [ 0.746497 0 0.357404 ] [ 0.253503 0 0.642596 ] [ 0.043295 0.5 0.165394 ] [ 0.956705 0.5 0.834606 ] [ 0.543295 0 0.165394 ] [ 0.456705 0 0.834606 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" 21.1473830035 "source-unit" "angstrom" } "b" { "source-value" 4.12547057 "source-unit" "angstrom" } "c" { "source-value" 12.2032311839 "source-unit" "angstrom" } "beta" { "source-value" 113.963603764 "source-unit" "degree" } }