{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-43m" } "basis-atom-coordinates" { "source-value" [ [ 0.183235 0.183235 0.816765 ] [ 0.183235 0.816765 0.183235 ] [ 0.816765 0.183235 0.183235 ] [ 0.816765 0.816765 0.816765 ] [ 0 0 0 ] [ 0.683235 0.683235 0.316765 ] [ 0.683235 0.316765 0.683235 ] [ 0.316765 0.683235 0.683235 ] [ 0.316765 0.316765 0.316765 ] [ 0.5 0.5 0.5 ] [ 0.139824 0.537725 0.139824 ] [ 0.639824 0.962275 0.360176 ] [ 0.360176 0.962275 0.639824 ] [ 0.962275 0.360176 0.639824 ] [ 0.537725 0.860176 0.860176 ] [ 0.860176 0.537725 0.860176 ] [ 0.139824 0.139824 0.537725 ] [ 0.092707 0.092707 0.284977 ] [ 0.092707 0.907293 0.715023 ] [ 0.907293 0.092707 0.715023 ] [ 0.715023 0.907293 0.092707 ] [ 0.284977 0.907293 0.907293 ] [ 0.907293 0.284977 0.907293 ] [ 0.907293 0.715023 0.092707 ] [ 0.092707 0.715023 0.907293 ] [ 0.715023 0.092707 0.907293 ] [ 0.284977 0.092707 0.092707 ] [ 0.092707 0.284977 0.092707 ] [ 0.907293 0.907293 0.284977 ] [ 0.537725 0.139824 0.139824 ] [ 0.962275 0.639824 0.360176 ] [ 0.639824 0.360176 0.962275 ] [ 0.360176 0.639824 0.962275 ] [ 0.860176 0.860176 0.537725 ] [ 0.639824 0.037725 0.639824 ] [ 0.139824 0.462275 0.860176 ] [ 0.860176 0.462275 0.139824 ] [ 0.462275 0.860176 0.139824 ] [ 0.037725 0.360176 0.360176 ] [ 0.360176 0.037725 0.360176 ] [ 0.639824 0.639824 0.037725 ] [ 0.592707 0.592707 0.784977 ] [ 0.592707 0.407293 0.215023 ] [ 0.407293 0.592707 0.215023 ] [ 0.215023 0.407293 0.592707 ] [ 0.784977 0.407293 0.407293 ] [ 0.407293 0.784977 0.407293 ] [ 0.407293 0.215023 0.592707 ] [ 0.592707 0.215023 0.407293 ] [ 0.215023 0.592707 0.407293 ] [ 0.784977 0.592707 0.592707 ] [ 0.592707 0.784977 0.592707 ] [ 0.407293 0.407293 0.784977 ] [ 0.037725 0.639824 0.639824 ] [ 0.462275 0.139824 0.860176 ] [ 0.139824 0.860176 0.462275 ] [ 0.860176 0.139824 0.462275 ] [ 0.360176 0.360176 0.037725 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.76253995684 "source-unit" "angstrom" } }