{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0 0.131915 ] [ 0.75 0 0.868085 ] [ 0.25 0.5 0.631915 ] [ 0.75 0.5 0.368085 ] [ 0.25 0 0.405471 ] [ 0.75 0 0.594529 ] [ 0.75 0.5 0.094529 ] [ 0.25 0.5 0.905471 ] [ 0.012212 0.163059 0.277401 ] [ 0.512212 0.163059 0.722599 ] [ 0.003736 0.246253 0.01204 ] [ 0.503736 0.246253 0.98796 ] [ 0.503736 0.253747 0.48796 ] [ 0.003736 0.253747 0.51204 ] [ 0.512212 0.336941 0.222599 ] [ 0.012212 0.336941 0.777401 ] [ 0.987788 0.663059 0.222599 ] [ 0.487788 0.663059 0.777401 ] [ 0.996264 0.746253 0.48796 ] [ 0.496264 0.746253 0.51204 ] [ 0.496264 0.753747 0.01204 ] [ 0.996264 0.753747 0.98796 ] [ 0.987788 0.836941 0.722599 ] [ 0.487788 0.836941 0.277401 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Sr" "Sr" "Sr" "Sr" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.18658068 "source-unit" "angstrom" } "b" { "source-value" 8.36275565 "source-unit" "angstrom" } "c" { "source-value" 17.40271514 "source-unit" "angstrom" } }