{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmmb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.992079 0.817722 ] [ 0 0.000669 0.370077 ] [ 0.5 0.492079 0.182278 ] [ 0.5 0.507921 0.817722 ] [ 0 0.999331 0.629923 ] [ 0.5 0.007921 0.182278 ] [ 0 0 0 ] [ 0 0.499331 0.370077 ] [ 0 0.500669 0.629923 ] [ 0 0.5 0 ] [ 0.5 0.75 0.94172 ] [ 0 0.75 0.241778 ] [ 0 0.25 0.758223 ] [ 0.5 0.75 0.424828 ] [ 0 0.25 0.246239 ] [ 0.5 0.25 0.575172 ] [ 0.5 0.25 0.427673 ] [ 0.5 0.75 0.572327 ] [ 0 0.75 0.753761 ] [ 0 0.75 0.126924 ] [ 0 0.25 0.873076 ] [ 0.5 0.25 0.05828 ] [ 0 0.75 0.878868 ] [ 0.5 0.25 0.306232 ] [ 0.5 0.25 0.933008 ] [ 0 0.25 0.121132 ] [ 0.5 0.25 0.69807 ] [ 0 0.25 0.50072 ] [ 0.5 0.75 0.693768 ] [ 0.5 0.75 0.30193 ] [ 0 0.75 0.49928 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0.75 0.066992 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.12589131 "source-unit" "angstrom" } "b" { "source-value" 8.2616688 "source-unit" "angstrom" } "c" { "source-value" 19.22560034 "source-unit" "angstrom" } }