{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.882565 0.75 ] [ 0.5 0.117435 0.25 ] [ 0 0.382565 0.75 ] [ 0 0.617435 0.25 ] [ 0 0.074077 0.75 ] [ 0 0.925923 0.25 ] [ 0.5 0.574077 0.75 ] [ 0.5 0.425923 0.25 ] [ 0.5 0.245866 0.75 ] [ 0.5 0.754134 0.25 ] [ 0 0.745866 0.75 ] [ 0 0.254134 0.25 ] [ 0.772382 0 0.5 ] [ 0.227618 0 0.5 ] [ 0.772382 0 0 ] [ 0.227618 0 0 ] [ 0.272382 0.5 0.5 ] [ 0.727618 0.5 0.5 ] [ 0.272382 0.5 0 ] [ 0.727618 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "Cl" "Cl" "Cl" "Cl" "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" 5.99401587549 "source-unit" "angstrom" } "b" { "source-value" 13.3918417711 "source-unit" "angstrom" } "c" { "source-value" 5.78393049 "source-unit" "angstrom" } }