{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.691599 0.75 ] [ 0 0.308401 0.25 ] [ 0.5 0.191599 0.75 ] [ 0.5 0.808401 0.25 ] [ 0.833443 0 0 ] [ 0.833443 0 0.5 ] [ 0.166557 0 0.5 ] [ 0.166557 0 0 ] [ 0.333443 0.5 0 ] [ 0.333443 0.5 0.5 ] [ 0.666557 0.5 0.5 ] [ 0.666557 0.5 0 ] [ 0.712707 0.873762 0.75 ] [ 0 0.110211 0.75 ] [ 0.287293 0.126238 0.25 ] [ 0.287293 0.873762 0.75 ] [ 0 0.889789 0.25 ] [ 0.712707 0.126238 0.25 ] [ 0.212707 0.373762 0.75 ] [ 0.5 0.610211 0.75 ] [ 0.787293 0.626238 0.25 ] [ 0.787293 0.373762 0.75 ] [ 0.5 0.389789 0.25 ] [ 0.212707 0.626238 0.25 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.3105610257 "source-unit" "angstrom" } "b" { "source-value" 12.9814454039 "source-unit" "angstrom" } "c" { "source-value" 5.24794325 "source-unit" "angstrom" } }