{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.229264 0.25 0.045662 ] [ 0.432757 0.25 0.653063 ] [ 0.770736 0.75 0.954338 ] [ 0.567243 0.75 0.346937 ] [ 0.008903 0.25 0.449491 ] [ 0.117018 0.99397 0.804762 ] [ 0.321563 0.75 0.777634 ] [ 0.674467 0.25 0.406523 ] [ 0.144717 0.419701 0.313113 ] [ 0.144717 0.080299 0.313113 ] [ 0.855283 0.919701 0.686887 ] [ 0.882982 0.00603 0.195238 ] [ 0.678437 0.25 0.222366 ] [ 0.882982 0.49397 0.195238 ] [ 0.855283 0.580299 0.686887 ] [ 0.325533 0.75 0.593477 ] [ 0.117018 0.50603 0.804762 ] [ 0.991097 0.75 0.550509 ] [ 0.365041 0.75 0.088987 ] [ 0.634959 0.25 0.911013 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.42156458791 "source-unit" "angstrom" } "b" { "source-value" 6.92966938 "source-unit" "angstrom" } "c" { "source-value" 11.8796921535 "source-unit" "angstrom" } "beta" { "source-value" 95.2323395979 "source-unit" "degree" } }