{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pa3" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.336854 0.336854 0.336854 ] [ 0.336854 0.163146 0.836854 ] [ 0.163146 0.836854 0.336854 ] [ 0.836854 0.336854 0.163146 ] [ 0.663146 0.663146 0.663146 ] [ 0.163146 0.663146 0.836854 ] [ 0.836854 0.163146 0.663146 ] [ 0.663146 0.836854 0.163146 ] [ 0.746049 0.298916 0.034675 ] [ 0.201084 0.965325 0.246049 ] [ 0.253951 0.798916 0.465325 ] [ 0.246049 0.201084 0.965325 ] [ 0.246049 0.298916 0.465325 ] [ 0.465325 0.246049 0.298916 ] [ 0.298916 0.465325 0.246049 ] [ 0.201084 0.534675 0.746049 ] [ 0.965325 0.253951 0.701084 ] [ 0.701084 0.965325 0.253951 ] [ 0.034675 0.753951 0.798916 ] [ 0.534675 0.746049 0.201084 ] [ 0.798916 0.034675 0.753951 ] [ 0.746049 0.201084 0.534675 ] [ 0.753951 0.798916 0.034675 ] [ 0.253951 0.701084 0.965325 ] [ 0.753951 0.701084 0.534675 ] [ 0.534675 0.753951 0.701084 ] [ 0.701084 0.534675 0.753951 ] [ 0.798916 0.465325 0.253951 ] [ 0.034675 0.746049 0.298916 ] [ 0.298916 0.034675 0.746049 ] [ 0.965325 0.246049 0.201084 ] [ 0.465325 0.253951 0.798916 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "N" "N" "N" "N" "N" "N" "N" "N" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.82114007 "source-unit" "angstrom" } }