{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm-3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0.152774 0.152774 0.152774 ] [ 0.152774 0.847226 0.152774 ] [ 0.152774 0.152774 0.847226 ] [ 0.847226 0.152774 0.152774 ] [ 0.847226 0.847226 0.152774 ] [ 0.152774 0.847226 0.847226 ] [ 0.847226 0.152774 0.847226 ] [ 0.847226 0.847226 0.847226 ] [ 0.344159 0.344159 0 ] [ 0.344159 0 0.344159 ] [ 0.344159 0 0.655841 ] [ 0 0.344159 0.655841 ] [ 0 0.344159 0.344159 ] [ 0.655841 0.344159 0 ] [ 0.344159 0.655841 0 ] [ 0.655841 0 0.344159 ] [ 0 0.655841 0.655841 ] [ 0.655841 0 0.655841 ] [ 0 0.655841 0.344159 ] [ 0.655841 0.655841 0 ] [ 0.266021 0.266021 0.5 ] [ 0.266021 0.5 0.266021 ] [ 0.266021 0.5 0.733979 ] [ 0.5 0.266021 0.733979 ] [ 0.5 0.266021 0.266021 ] [ 0.733979 0.266021 0.5 ] [ 0.266021 0.733979 0.5 ] [ 0.733979 0.5 0.266021 ] [ 0.5 0.733979 0.733979 ] [ 0.733979 0.5 0.733979 ] [ 0.5 0.733979 0.266021 ] [ 0.733979 0.733979 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "sc" ] } "a" { "source-value" 10.15789202 "source-unit" "angstrom" } }