{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.242769 0.1877 ] [ 0.5 0.757231 0.8123 ] [ 0.5 0.757231 0.1877 ] [ 0.5 0.242769 0.8123 ] [ 0.5 0.749023 0.5 ] [ 0.5 0.250977 0.5 ] [ 0 0.5 0.359967 ] [ 0 0.5 0.640033 ] [ 0 0 0.359845 ] [ 0 0 0.640155 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0 0.5 0.149415 ] [ 0 0.5 0.850585 ] [ 0 0 0.158442 ] [ 0 0 0.841558 ] [ 0.5 0.5 0.379297 ] [ 0.5 0.5 0.620703 ] [ 0.5 0 0.379086 ] [ 0.5 0 0.620914 ] [ 0 0.250306 0.620258 ] [ 0 0.749694 0.379742 ] [ 0 0.250306 0.379742 ] [ 0 0.749694 0.620258 ] [ 0.5 0 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "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" 3.90917534 "source-unit" "angstrom" } "b" { "source-value" 7.72063977 "source-unit" "angstrom" } "c" { "source-value" 11.97204504 "source-unit" "angstrom" } }