{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0 0.677615 0.5 ] [ 0 0.322385 0.5 ] [ 0.5 0.177615 0.5 ] [ 0.5 0.822385 0.5 ] [ 0.811812 0.142423 0.435682 ] [ 0.811812 0.857577 0.435682 ] [ 0.60893 0 0.775503 ] [ 0 0.261258 0 ] [ 0 0.738742 0 ] [ 0.39107 0 0.224497 ] [ 0.188188 0.142423 0.564318 ] [ 0.188188 0.857577 0.564318 ] [ 0.311812 0.642423 0.435682 ] [ 0.311812 0.357577 0.435682 ] [ 0.10893 0.5 0.775503 ] [ 0.5 0.761258 0 ] [ 0.5 0.238742 0 ] [ 0.89107 0.5 0.224497 ] [ 0.688188 0.642423 0.564318 ] [ 0.688188 0.357577 0.564318 ] ] } "species" { "source-value" [ "Ba" "Ba" "Y" "Y" "Y" "Y" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.06554648 "source-unit" "angstrom" } "b" { "source-value" 10.63028852 "source-unit" "angstrom" } "c" { "source-value" 4.32533733 "source-unit" "angstrom" } "beta" { "source-value" 99.49032378 "source-unit" "degree" } }