{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3m1" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.570927 ] [ 0.333333 0.666667 0.429073 ] [ 0.666667 0.333333 0.208251 ] [ 0.333333 0.666667 0.791749 ] [ 0 0 0 ] [ 0.666667 0.333333 0.895094 ] [ 0.333333 0.666667 0.104906 ] [ 0 0 0.316611 ] [ 0 0 0.683389 ] [ 0.836231 0.163769 0.387275 ] [ 0.836231 0.672462 0.387275 ] [ 0.327538 0.163769 0.387275 ] [ 0.672462 0.836231 0.612725 ] [ 0.163769 0.327538 0.612725 ] [ 0.163769 0.836231 0.612725 ] [ 0.83068 0.16932 0.808233 ] [ 0.83068 0.66136 0.808233 ] [ 0.33864 0.16932 0.808233 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0.16932 0.83068 0.191767 ] [ 0.16932 0.33864 0.191767 ] [ 0.66136 0.83068 0.191767 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Nb" "Nb" "Nb" "Nb" "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" 5.88872031874 "source-unit" "angstrom" } "c" { "source-value" 12.00272268 "source-unit" "angstrom" } }