{ "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 0.864453 0.5 ] [ 0.5 0.135547 0.5 ] [ 0 0.364453 0.5 ] [ 0 0.635547 0.5 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0.939083 0 ] [ 0 0.060917 0 ] [ 0 0.787397 0 ] [ 0 0.212603 0 ] [ 0.5 0.439083 0 ] [ 0.5 0.560917 0 ] [ 0.5 0.287397 0 ] [ 0.5 0.712603 0 ] [ 0.5 0.781545 0 ] [ 0.5 0.218455 0 ] [ 0.5 0.948508 0 ] [ 0.5 0.051492 0 ] [ 0 0.94839 0.5 ] [ 0 0.05161 0.5 ] [ 0 0.854751 0 ] [ 0 0.145249 0 ] [ 0 0.281545 0 ] [ 0 0.718455 0 ] [ 0 0.448508 0 ] [ 0 0.551492 0 ] [ 0.5 0.44839 0.5 ] [ 0.5 0.55161 0.5 ] [ 0.5 0.354751 0 ] [ 0.5 0.645249 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ho" "Ho" "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" 3.89434833602 "source-unit" "angstrom" } "b" { "source-value" 27.4733231448 "source-unit" "angstrom" } "c" { "source-value" 3.87945961 "source-unit" "angstrom" } }