{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.793743 ] [ 0.666667 0.333333 0.127076 ] [ 0.333333 0.666667 0.46041 ] [ 0 0 0.206257 ] [ 0.666667 0.333333 0.53959 ] [ 0.333333 0.666667 0.872924 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.592698 ] [ 0.666667 0.333333 0.926031 ] [ 0.333333 0.666667 0.259365 ] [ 0 0 0.407302 ] [ 0.666667 0.333333 0.740635 ] [ 0.333333 0.666667 0.073969 ] [ 0 0 0.671929 ] [ 0.666667 0.333333 0.005262 ] [ 0.333333 0.666667 0.338596 ] [ 0 0 0.328071 ] [ 0.666667 0.333333 0.661404 ] [ 0.333333 0.666667 0.994738 ] [ 0.83884 0.677679 0.434674 ] [ 0.505506 0.011013 0.768007 ] [ 0.172173 0.344346 0.10134 ] [ 0.83884 0.16116 0.434674 ] [ 0.505506 0.494494 0.768007 ] [ 0.172173 0.827827 0.10134 ] [ 0.322321 0.16116 0.434674 ] [ 0.988987 0.494494 0.768007 ] [ 0.655654 0.827827 0.10134 ] [ 0.16116 0.83884 0.565326 ] [ 0.827827 0.172173 0.89866 ] [ 0.494494 0.505506 0.231993 ] [ 0.16116 0.322321 0.565326 ] [ 0.827827 0.655654 0.89866 ] [ 0.494494 0.988987 0.231993 ] [ 0.677679 0.83884 0.565326 ] [ 0.344346 0.172173 0.89866 ] [ 0.011013 0.505506 0.231993 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "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" 5.84888448747 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }