{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P22_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.007386 0.5 0 ] [ 0.992614 0 0.5 ] [ 0.022972 0 0 ] [ 0.977028 0.5 0.5 ] [ 0.469599 0.246084 0.490597 ] [ 0.406157 0.187163 0.291663 ] [ 0.530401 0.253916 0.990597 ] [ 0.406157 0.812837 0.708337 ] [ 0.593843 0.687163 0.208337 ] [ 0.983544 0.749187 0.248735 ] [ 0.016456 0.249187 0.251265 ] [ 0.983544 0.250813 0.751265 ] [ 0.530401 0.746084 0.009403 ] [ 0.016456 0.750813 0.748735 ] [ 0.469599 0.753916 0.509403 ] [ 0.593843 0.312837 0.791663 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.1071876 "source-unit" "angstrom" } "b" { "source-value" 8.61028311 "source-unit" "angstrom" } "c" { "source-value" 10.12509225 "source-unit" "angstrom" } }