{ "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 0.210123 ] [ 0.666667 0.333333 0.543456 ] [ 0.333333 0.666667 0.876789 ] [ 0 0 0.789877 ] [ 0.666667 0.333333 0.123211 ] [ 0.333333 0.666667 0.456544 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.407373 ] [ 0.666667 0.333333 0.740706 ] [ 0.333333 0.666667 0.074039 ] [ 0 0 0.592627 ] [ 0.666667 0.333333 0.925961 ] [ 0.333333 0.666667 0.259294 ] [ 0.850395 0.149605 0.432258 ] [ 0.517062 0.482938 0.765591 ] [ 0.183728 0.816272 0.098925 ] [ 0.29921 0.149605 0.432258 ] [ 0.965877 0.482938 0.765591 ] [ 0.632543 0.816272 0.098925 ] [ 0.850395 0.70079 0.432258 ] [ 0.517062 0.034123 0.765591 ] [ 0.183728 0.367457 0.098925 ] [ 0.149605 0.29921 0.567742 ] [ 0.816272 0.632543 0.901075 ] [ 0.482938 0.965877 0.234409 ] [ 0.149605 0.850395 0.567742 ] [ 0.816272 0.183728 0.901075 ] [ 0.482938 0.517062 0.234409 ] [ 0 0 0.665132 ] [ 0.666667 0.333333 0.998466 ] [ 0.333333 0.666667 0.331799 ] [ 0 0 0.334868 ] [ 0.666667 0.333333 0.668201 ] [ 0.333333 0.666667 0.001534 ] [ 0.70079 0.850395 0.567742 ] [ 0.367457 0.183728 0.901075 ] [ 0.034123 0.517062 0.234409 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "P" "P" "P" "P" "P" "P" "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" 5.68907444133 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }