{ "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 0.106248 0.75 ] [ 0.5 0.893752 0.25 ] [ 0 0.105779 0.25 ] [ 0 0.894221 0.75 ] [ 0 0.606248 0.75 ] [ 0 0.393752 0.25 ] [ 0.5 0.605779 0.25 ] [ 0.5 0.394221 0.75 ] [ 0.734946 0 0 ] [ 0 0.159949 0.75 ] [ 0.734946 0 0.5 ] [ 0.265054 0 0 ] [ 0 0.840051 0.25 ] [ 0.265054 0 0.5 ] [ 0.234946 0.5 0 ] [ 0.5 0.659949 0.75 ] [ 0.234946 0.5 0.5 ] [ 0.765054 0.5 0 ] [ 0.5 0.340051 0.25 ] [ 0.765054 0.5 0.5 ] [ 0.284101 0.201099 0.034005 ] [ 0.715899 0.798901 0.534005 ] [ 0.715899 0.201099 0.034005 ] [ 0.284101 0.798901 0.534005 ] [ 0.715899 0.798901 0.965995 ] [ 0.284101 0.201099 0.465995 ] [ 0.284101 0.798901 0.965995 ] [ 0 0.941956 0.25 ] [ 0.5 0.930856 0.75 ] [ 0.5 0.069144 0.25 ] [ 0 0.058044 0.75 ] [ 0.715899 0.201099 0.465995 ] [ 0.784101 0.701099 0.034005 ] [ 0.215899 0.298901 0.534005 ] [ 0.215899 0.701099 0.034005 ] [ 0.784101 0.298901 0.534005 ] [ 0.215899 0.298901 0.965995 ] [ 0.784101 0.701099 0.465995 ] [ 0.784101 0.298901 0.965995 ] [ 0.5 0.441956 0.25 ] [ 0 0.430856 0.75 ] [ 0 0.569144 0.25 ] [ 0.5 0.558044 0.75 ] [ 0.215899 0.701099 0.465995 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.99905018476 "source-unit" "angstrom" } "b" { "source-value" 24.9312938911 "source-unit" "angstrom" } "c" { "source-value" 5.98998318 "source-unit" "angstrom" } }