{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0.625 0.625 0.125 ] [ 0.875 0.875 0.875 ] [ 0.625 0.125 0.625 ] [ 0.875 0.375 0.375 ] [ 0.125 0.125 0.125 ] [ 0.375 0.375 0.875 ] [ 0.125 0.625 0.625 ] [ 0.375 0.875 0.375 ] [ 0.625 0.302399 0.125 ] [ 0.875 0.552399 0.875 ] [ 0.625 0.947601 0.125 ] [ 0.875 0.197601 0.875 ] [ 0.625 0.802399 0.625 ] [ 0.875 0.052399 0.375 ] [ 0.625 0.447601 0.625 ] [ 0.875 0.697601 0.375 ] [ 0.125 0.802399 0.125 ] [ 0.375 0.052399 0.875 ] [ 0.125 0.447601 0.125 ] [ 0.375 0.697601 0.875 ] [ 0.125 0.302399 0.625 ] [ 0.375 0.552399 0.375 ] [ 0.125 0.947601 0.625 ] [ 0.375 0.197601 0.375 ] [ 0.625 0.625 0.754824 ] [ 0.375 0.875 0.004824 ] [ 0.875 0.875 0.245176 ] [ 0.125 0.625 0.995176 ] [ 0.625 0.125 0.254824 ] [ 0.375 0.375 0.504824 ] [ 0.875 0.375 0.745176 ] [ 0.125 0.125 0.495176 ] [ 0.125 0.125 0.754824 ] [ 0.875 0.375 0.004824 ] [ 0.375 0.375 0.245176 ] [ 0.625 0.125 0.995176 ] [ 0.125 0.625 0.254824 ] [ 0.875 0.875 0.504824 ] [ 0.375 0.875 0.745176 ] [ 0.625 0.625 0.495176 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.95935051698 "source-unit" "angstrom" } "b" { "source-value" 9.30673712879 "source-unit" "angstrom" } "c" { "source-value" 10.7779769027 "source-unit" "angstrom" } }