{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imma" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0 0.5 ] [ 0.25 0.25 0.75 ] [ 0.25 0.75 0.25 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0.75 0.25 0.25 ] [ 0 0.5 0 ] [ 0.25 0.25 0.25 ] [ 0.5 0 0 ] [ 0.25 0.75 0.75 ] [ 0.5 0 0.5 ] [ 0.75 0.75 0.75 ] [ 0 0.5 0.5 ] [ 0.301654 0.925775 0.880016 ] [ 0 0.154558 0.25 ] [ 0 0.292468 0.588094 ] [ 0 0.707532 0.088094 ] [ 0.198346 0.425775 0.119984 ] [ 0.698346 0.074225 0.380016 ] [ 0.698346 0.925775 0.880016 ] [ 0.301654 0.074225 0.119984 ] [ 0.801654 0.574225 0.880016 ] [ 0.301654 0.925775 0.619984 ] [ 0 0.707532 0.411906 ] [ 0 0.292468 0.911906 ] [ 0 0.845442 0.75 ] [ 0.698346 0.074225 0.119984 ] [ 0.801654 0.425775 0.380016 ] [ 0.5 0.654558 0.75 ] [ 0.5 0.792468 0.088094 ] [ 0.5 0.207532 0.588094 ] [ 0.698346 0.925775 0.619984 ] [ 0.198346 0.574225 0.880016 ] [ 0.198346 0.425775 0.380016 ] [ 0.801654 0.574225 0.619984 ] [ 0.301654 0.074225 0.380016 ] [ 0.801654 0.425775 0.119984 ] [ 0.5 0.207532 0.911906 ] [ 0.5 0.792468 0.411906 ] [ 0.5 0.345442 0.25 ] [ 0.198346 0.574225 0.619984 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.79195292 "source-unit" "angstrom" } "b" { "source-value" 8.08498856 "source-unit" "angstrom" } "c" { "source-value" 10.75519202 "source-unit" "angstrom" } }