{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.867426 ] [ 0 0 0.132574 ] [ 0 0 0 ] [ 0.5 0.5 0.367426 ] [ 0.5 0.5 0.632574 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.065763 ] [ 0.5 0.5 0.934237 ] [ 0 0 0.565763 ] [ 0 0 0.434237 ] [ 0.5 0.5 0.192119 ] [ 0.5 0.5 0.807881 ] [ 0 0 0.692119 ] [ 0 0 0.307881 ] [ 0 0.5 0.067844 ] [ 0 0.5 0.932156 ] [ 0.5 0 0.067844 ] [ 0.5 0 0.932156 ] [ 0.5 0 0.567844 ] [ 0.5 0 0.432156 ] [ 0 0.5 0.567844 ] [ 0 0.5 0.432156 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Cu" "Cu" "Cu" "Cu" "Br" "Br" "Br" "Br" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.87950735721 "source-unit" "angstrom" } "c" { "source-value" 23.9180132982 "source-unit" "angstrom" } }