{ "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 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.217624 0.5 0.306022 ] [ 0.782376 0.5 0.693978 ] [ 0.717624 0 0.306022 ] [ 0.282376 0 0.693978 ] [ 0.144382 0.5 0.55391 ] [ 0.081884 0 0.256191 ] [ 0.855618 0.5 0.44609 ] [ 0.918116 0 0.743809 ] [ 0.644382 0 0.55391 ] [ 0.581884 0.5 0.256191 ] [ 0.355618 0 0.44609 ] [ 0.418116 0.5 0.743809 ] [ 0.138283 0.5 0.928089 ] [ 0.861717 0.5 0.071911 ] [ 0.638283 0 0.928089 ] [ 0.361717 0 0.071911 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Bi" "Bi" "Bi" "Bi" "S" "S" "S" "S" "S" "S" "S" "S" "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" 13.2084768297 "source-unit" "angstrom" } "b" { "source-value" 4.05881479 "source-unit" "angstrom" } "c" { "source-value" 9.71252757066 "source-unit" "angstrom" } "beta" { "source-value" 91.7528068712 "source-unit" "degree" } }