{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmb" } "basis-atom-coordinates" { "source-value" [ [ 0.251483 0.75 0.406317 ] [ 0.251483 0.25 0.093683 ] [ 0.748517 0.25 0.593683 ] [ 0.748517 0.75 0.906317 ] [ 0.186836 0.75 0.676996 ] [ 0.186836 0.25 0.823004 ] [ 0.813164 0.25 0.323004 ] [ 0.813164 0.75 0.176996 ] [ 0.052906 0.5 0.75 ] [ 0.947094 0 0.25 ] [ 0.947094 0.5 0.25 ] [ 0.052906 0 0.75 ] [ 0.097252 0.75 0.087949 ] [ 0.097252 0.25 0.412051 ] [ 0.902748 0.25 0.912051 ] [ 0.902748 0.75 0.587949 ] [ 0.320409 0.514951 0.581267 ] [ 0.320409 0.485049 0.918733 ] [ 0.679591 0.014951 0.418733 ] [ 0.679591 0.985049 0.081267 ] [ 0.679591 0.485049 0.418733 ] [ 0.679591 0.514951 0.081267 ] [ 0.320409 0.985049 0.581267 ] [ 0.320409 0.014951 0.918733 ] [ 0.505399 0.75 0.735389 ] [ 0.505399 0.25 0.764611 ] [ 0.494601 0.25 0.264611 ] [ 0.494601 0.75 0.235389 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.30855979 "source-unit" "angstrom" } "b" { "source-value" 5.60555008 "source-unit" "angstrom" } "c" { "source-value" 13.91016489 "source-unit" "angstrom" } }