{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.898686 0.75 ] [ 0.5 0.101314 0.25 ] [ 0 0.398686 0.75 ] [ 0 0.601314 0.25 ] [ 0 0.93275 0.25 ] [ 0 0.06725 0.75 ] [ 0.5 0.43275 0.25 ] [ 0.5 0.56725 0.75 ] [ 0.5 0.248017 0.75 ] [ 0.5 0.751983 0.25 ] [ 0 0.748017 0.75 ] [ 0 0.251983 0.25 ] [ 0.77644 0 0.5 ] [ 0.22356 0 0.5 ] [ 0.22356 0 0 ] [ 0.77644 0 0 ] [ 0.27644 0.5 0.5 ] [ 0.72356 0.5 0.5 ] [ 0.72356 0.5 0 ] [ 0.27644 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "I" "I" "I" "I" "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" 6.17190331175 "source-unit" "angstrom" } "b" { "source-value" 14.5323526417 "source-unit" "angstrom" } "c" { "source-value" 5.9263457 "source-unit" "angstrom" } }