{ "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 0.843218 0.56091 ] [ 0.5 0.156782 0.43909 ] [ 0.5 0.156782 0.06091 ] [ 0.5 0.843218 0.93909 ] [ 0 0.878721 0.25 ] [ 0 0.121279 0.75 ] [ 0 0.343218 0.56091 ] [ 0 0.656782 0.43909 ] [ 0 0.656782 0.06091 ] [ 0 0.343218 0.93909 ] [ 0.5 0.378721 0.25 ] [ 0.5 0.621279 0.75 ] [ 0.5 0.232712 0.635148 ] [ 0.5 0.767288 0.364852 ] [ 0.5 0.767288 0.135148 ] [ 0.5 0.232712 0.864852 ] [ 0.5 0.757827 0.25 ] [ 0.5 0.242173 0.75 ] [ 0 0.732712 0.635148 ] [ 0 0.267288 0.364852 ] [ 0 0.267288 0.135148 ] [ 0 0.732712 0.864852 ] [ 0 0.257827 0.25 ] [ 0 0.742173 0.75 ] [ 0.5 0.971007 0.75 ] [ 0.5 0.028993 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0 0.471007 0.75 ] [ 0 0.528993 0.25 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.86051683 "source-unit" "angstrom" } "b" { "source-value" 13.51187502 "source-unit" "angstrom" } "c" { "source-value" 11.56697812 "source-unit" "angstrom" } }