{ "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 0.864772 0.5 ] [ 0.5 0.135228 0.5 ] [ 0 0.364772 0.5 ] [ 0 0.635228 0.5 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0.939885 0 ] [ 0 0.060115 0 ] [ 0 0.787453 0 ] [ 0 0.212547 0 ] [ 0.5 0.439885 0 ] [ 0.5 0.560115 0 ] [ 0.5 0.287453 0 ] [ 0.5 0.712547 0 ] [ 0.5 0.781538 0 ] [ 0.5 0.218462 0 ] [ 0.5 0.949342 0 ] [ 0.5 0.050658 0 ] [ 0 0.949308 0.5 ] [ 0 0.050692 0.5 ] [ 0 0.854878 0 ] [ 0 0.145122 0 ] [ 0 0.281538 0 ] [ 0 0.718462 0 ] [ 0 0.449342 0 ] [ 0 0.550658 0 ] [ 0.5 0.449308 0.5 ] [ 0.5 0.550692 0.5 ] [ 0.5 0.354878 0 ] [ 0.5 0.645122 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Tm" "Tm" "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" 3.88695816 "source-unit" "angstrom" } "b" { "source-value" 27.46596555 "source-unit" "angstrom" } "c" { "source-value" 3.86529732 "source-unit" "angstrom" } }