{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.661934 0.603822 0.747099 ] [ 0.338066 0.103822 0.752901 ] [ 0.661934 0.896178 0.247099 ] [ 0.338066 0.396178 0.252901 ] [ 0.682695 0.328379 0.89479 ] [ 0.552307 0.812354 0.895187 ] [ 0.037922 0.399596 0.723567 ] [ 0.962078 0.899596 0.776433 ] [ 0.447693 0.312354 0.604813 ] [ 0.317305 0.828379 0.60521 ] [ 0.682695 0.171621 0.39479 ] [ 0.552307 0.687646 0.395187 ] [ 0.037922 0.100404 0.223567 ] [ 0.962078 0.600404 0.276433 ] [ 0.447693 0.187646 0.104813 ] [ 0.317305 0.671621 0.10521 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ca" "Ca" "Ca" "Ca" "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" 7.4849764 "source-unit" "angstrom" } "b" { "source-value" 8.07106771 "source-unit" "angstrom" } "c" { "source-value" 15.65533579 "source-unit" "angstrom" } "beta" { "source-value" 113.9613653 "source-unit" "degree" } }