{ "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 0.861937 0.5 ] [ 0.5 0.138063 0 ] [ 0.5 0.861937 0 ] [ 0 0.138063 0.5 ] [ 0.5 0.361937 0.5 ] [ 0 0.638063 0 ] [ 0 0.361937 0 ] [ 0.5 0.638063 0.5 ] [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0.152887 0.5 ] [ 0.734267 0 0.734391 ] [ 0 0.847113 0 ] [ 0 0.152887 0 ] [ 0.234267 0 0.765609 ] [ 0.265733 0 0.265609 ] [ 0.5 0.847113 0.5 ] [ 0.765733 0 0.234391 ] [ 0 0.652887 0.5 ] [ 0.234267 0.5 0.734391 ] [ 0.5 0.347113 0 ] [ 0.5 0.652887 0 ] [ 0.734267 0.5 0.765609 ] [ 0.765733 0.5 0.265609 ] [ 0 0.347113 0.5 ] [ 0.265733 0.5 0.234391 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Cr" "Cr" "Cr" "Cr" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 7.29452952 "source-unit" "angstrom" } "b" { "source-value" 15.9155994 "source-unit" "angstrom" } "c" { "source-value" 7.2976807 "source-unit" "angstrom" } }