{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0 0.302524 0 ] [ 0 0.802524 0.5 ] [ 0.802893 0 0.297882 ] [ 0.302893 0 0.202118 ] [ 0 0.197476 0.5 ] [ 0 0.697476 0 ] [ 0.697107 0 0.797882 ] [ 0.197107 0 0.702118 ] [ 0.5 0.802524 0 ] [ 0.5 0.302524 0.5 ] [ 0.302893 0.5 0.297882 ] [ 0.802893 0.5 0.202118 ] [ 0.5 0.697476 0.5 ] [ 0.5 0.197476 0 ] [ 0.197107 0.5 0.797882 ] [ 0.697107 0.5 0.702118 ] [ 0.769335 0.25 0.25 ] [ 0.230665 0.25 0.75 ] [ 0 0 0 ] [ 0.769335 0.75 0.25 ] [ 0.230665 0.75 0.75 ] [ 0 0.5 0.5 ] [ 0.269335 0.75 0.25 ] [ 0.730665 0.75 0.75 ] [ 0.5 0.5 0 ] [ 0.269335 0.25 0.25 ] [ 0.730665 0.25 0.75 ] [ 0.5 0 0.5 ] [ 0.292915 0.141121 0.481918 ] [ 0.901817 0 0.595804 ] [ 0.707085 0.141121 0.518082 ] [ 0.027254 0.141374 0.207482 ] [ 0.027254 0.641374 0.292518 ] [ 0.027254 0.358626 0.292518 ] [ 0.401817 0 0.904196 ] [ 0.792915 0.858879 0.018082 ] [ 0.972746 0.641374 0.707482 ] [ 0.207085 0.858879 0.981918 ] [ 0.598183 0 0.095804 ] [ 0.792915 0.141121 0.018082 ] [ 0.098183 0 0.404196 ] [ 0.972746 0.358626 0.707482 ] [ 0.972746 0.858626 0.792518 ] [ 0.207085 0.141121 0.981918 ] [ 0.707085 0.858879 0.518082 ] [ 0.027254 0.858626 0.207482 ] [ 0.292915 0.858879 0.481918 ] [ 0.972746 0.141374 0.792518 ] [ 0.792915 0.641121 0.481918 ] [ 0.401817 0.5 0.595804 ] [ 0.207085 0.641121 0.518082 ] [ 0.527254 0.641374 0.207482 ] [ 0.527254 0.141374 0.292518 ] [ 0.527254 0.858626 0.292518 ] [ 0.901817 0.5 0.904196 ] [ 0.292915 0.358879 0.018082 ] [ 0.472746 0.141374 0.707482 ] [ 0.707085 0.358879 0.981918 ] [ 0.098183 0.5 0.095804 ] [ 0.292915 0.641121 0.018082 ] [ 0.598183 0.5 0.404196 ] [ 0.472746 0.858626 0.707482 ] [ 0.472746 0.358626 0.792518 ] [ 0.707085 0.641121 0.981918 ] [ 0.207085 0.358879 0.518082 ] [ 0.527254 0.358626 0.207482 ] [ 0.792915 0.358879 0.481918 ] [ 0.472746 0.641374 0.792518 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.2255694183 "source-unit" "angstrom" } "b" { "source-value" 13.9985942945 "source-unit" "angstrom" } "c" { "source-value" 10.32359008 "source-unit" "angstrom" } }