{ "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" [ [ 0.5 0.5 0.149061 ] [ 0.5 0.5 0.850939 ] [ 0 0 0.649061 ] [ 0 0 0.350939 ] [ 0.5 0 0.75 ] [ 0.5 0 0.946228 ] [ 0 0.5 0.946228 ] [ 0.5 0 0.053772 ] [ 0 0.5 0.053772 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0 0.5 0.446228 ] [ 0.5 0 0.446228 ] [ 0 0.5 0.553772 ] [ 0.5 0 0.553772 ] [ 0.5 0 0.25 ] [ 0 0 0.802401 ] [ 0.5 0.5 0 ] [ 0 0 0.197599 ] [ 0 0 0.894253 ] [ 0 0 0.105747 ] [ 0.5 0.5 0.302401 ] [ 0 0 0.5 ] [ 0.5 0.5 0.697599 ] [ 0.5 0.5 0.394253 ] [ 0.5 0.5 0.605747 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.00764306754 "source-unit" "angstrom" } "c" { "source-value" 24.6460389578 "source-unit" "angstrom" } }