{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.07574 0.06745 ] [ 0.75 0.116249 0.78286 ] [ 0.25 0.212828 0.453655 ] [ 0.25 0.287172 0.953655 ] [ 0.75 0.383751 0.28286 ] [ 0.75 0.42426 0.56745 ] [ 0.25 0.57574 0.43255 ] [ 0.25 0.616249 0.71714 ] [ 0.75 0.712828 0.046345 ] [ 0.75 0.787172 0.546345 ] [ 0.25 0.883751 0.21714 ] [ 0.25 0.92426 0.93255 ] [ 0.75 0.104167 0.535169 ] [ 0.25 0.183761 0.202338 ] [ 0.25 0.316239 0.702338 ] [ 0.75 0.395833 0.035169 ] [ 0.25 0.604167 0.964831 ] [ 0.75 0.683761 0.297662 ] [ 0.75 0.816239 0.797662 ] [ 0.25 0.895833 0.464831 ] [ 0.002184 0.115752 0.917872 ] [ 0.497816 0.115752 0.917872 ] [ 0.002184 0.384248 0.417872 ] [ 0.497816 0.384248 0.417872 ] [ 0.997816 0.615752 0.582128 ] [ 0.502184 0.615752 0.582128 ] [ 0.997816 0.884248 0.082128 ] [ 0.502184 0.884248 0.082128 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 6.42754865 "source-unit" "angstrom" } "b" { "source-value" 10.72777099 "source-unit" "angstrom" } "c" { "source-value" 13.20991717 "source-unit" "angstrom" } }