{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.240175 0.105453 0.92492 ] [ 0.23817 0.204335 0.350187 ] [ 0.23817 0.795665 0.850187 ] [ 0.759825 0.105453 0.57508 ] [ 0.240175 0.894547 0.42492 ] [ 0.76183 0.204335 0.149813 ] [ 0.76183 0.795665 0.649813 ] [ 0.759825 0.894547 0.07508 ] [ 0.740175 0.605453 0.92492 ] [ 0.73817 0.704335 0.350187 ] [ 0.73817 0.295665 0.850187 ] [ 0.259825 0.605453 0.57508 ] [ 0.740175 0.394547 0.42492 ] [ 0.26183 0.704335 0.149813 ] [ 0.26183 0.295665 0.649813 ] [ 0.259825 0.394547 0.07508 ] [ 0.26614 0.001004 0.165952 ] [ 0.26614 0.998996 0.665952 ] [ 0.73386 0.001004 0.334048 ] [ 0.73386 0.998996 0.834048 ] [ 0.76614 0.501004 0.165952 ] [ 0.76614 0.498996 0.665952 ] [ 0.23386 0.501004 0.334048 ] [ 0.23386 0.498996 0.834048 ] [ 0.219229 0.095976 0.537533 ] [ 0.323999 0.168547 0.132649 ] [ 0.5 0.084633 0.75 ] [ 0 0.995182 0.75 ] [ 0.676001 0.168547 0.367351 ] [ 0.780771 0.095976 0.962467 ] [ 0.219229 0.904024 0.037533 ] [ 0.323999 0.831453 0.632649 ] [ 0.5 0.915367 0.25 ] [ 0 0.004818 0.25 ] [ 0.676001 0.831453 0.867351 ] [ 0.780771 0.904024 0.462467 ] [ 0.719229 0.595976 0.537533 ] [ 0.823999 0.668547 0.132649 ] [ 0 0.584633 0.75 ] [ 0.5 0.495182 0.75 ] [ 0.176001 0.668547 0.367351 ] [ 0.280771 0.595976 0.962467 ] [ 0.719229 0.404024 0.037533 ] [ 0.823999 0.331453 0.632649 ] [ 0 0.415367 0.25 ] [ 0.5 0.504818 0.25 ] [ 0.176001 0.331453 0.867351 ] [ 0.280771 0.404024 0.462467 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "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" 6.00106183 "source-unit" "angstrom" } "b" { "source-value" 11.57571205 "source-unit" "angstrom" } "c" { "source-value" 12.74137905 "source-unit" "angstrom" } "beta" { "source-value" 92.86418417 "source-unit" "degree" } }