{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.306838 0.956359 0.923874 ] [ 0.806838 0.043641 0.576126 ] [ 0.693162 0.456359 0.076126 ] [ 0.193162 0.543641 0.423874 ] [ 0.693162 0.043641 0.076126 ] [ 0.193162 0.956359 0.423874 ] [ 0.306838 0.543641 0.923874 ] [ 0.806838 0.456359 0.576126 ] [ 0.680104 0.75 0.77109 ] [ 0.180104 0.25 0.72891 ] [ 0.319896 0.25 0.22891 ] [ 0.819896 0.75 0.27109 ] [ 0.150718 0.75 0.709247 ] [ 0.650718 0.25 0.790753 ] [ 0.849282 0.25 0.290753 ] [ 0.349282 0.75 0.209247 ] [ 0.535124 0.75 0.49455 ] [ 0.035124 0.25 0.00545 ] [ 0.464876 0.25 0.50545 ] [ 0.964876 0.75 0.99455 ] [ 0.935051 0.012918 0.829134 ] [ 0.435051 0.987082 0.670866 ] [ 0.064949 0.512918 0.170866 ] [ 0.564949 0.487082 0.329134 ] [ 0.064949 0.987082 0.170866 ] [ 0.564949 0.012918 0.329134 ] [ 0.935051 0.487082 0.829134 ] [ 0.435051 0.512918 0.670866 ] [ 0.578682 0.75 0.016248 ] [ 0.078682 0.25 0.483752 ] [ 0.421318 0.25 0.983752 ] [ 0.921318 0.75 0.516248 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.48198457 "source-unit" "angstrom" } "b" { "source-value" 9.78173357 "source-unit" "angstrom" } "c" { "source-value" 12.8412853 "source-unit" "angstrom" } }