{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.862981 0.5 ] [ 0.5 0.137019 0.5 ] [ 0 0.362981 0.5 ] [ 0 0.637019 0.5 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0.934939 0 ] [ 0 0.065061 0 ] [ 0 0.786998 0 ] [ 0 0.213002 0 ] [ 0.5 0.434939 0 ] [ 0.5 0.565061 0 ] [ 0.5 0.286998 0 ] [ 0.5 0.713002 0 ] [ 0.5 0.781421 0 ] [ 0.5 0.218579 0 ] [ 0.5 0.944214 0 ] [ 0.5 0.055786 0 ] [ 0 0.943655 0.5 ] [ 0 0.056345 0.5 ] [ 0 0.853704 0 ] [ 0 0.146296 0 ] [ 0 0.281421 0 ] [ 0 0.718579 0 ] [ 0 0.444214 0 ] [ 0 0.555786 0 ] [ 0.5 0.443655 0.5 ] [ 0.5 0.556345 0.5 ] [ 0.5 0.353704 0 ] [ 0.5 0.646296 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Pr" "Pr" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "O" "O" "O" "O" "O" "O" "O" "O" "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" 3.92911032 "source-unit" "angstrom" } "b" { "source-value" 27.63121101 "source-unit" "angstrom" } "c" { "source-value" 3.94970793 "source-unit" "angstrom" } }