{ "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 0.321589 ] [ 0.333333 0.666667 0.678411 ] [ 0.666667 0.333333 0.108047 ] [ 0.333333 0.666667 0.891953 ] [ 0 0 0.606854 ] [ 0 0 0.393146 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.839222 0.160778 0.784211 ] [ 0.839222 0.678444 0.784211 ] [ 0.321556 0.160778 0.784211 ] [ 0.678444 0.839222 0.215789 ] [ 0.333333 0.666667 0.34756 ] [ 0.666667 0.333333 0.65244 ] [ 0.333333 0.666667 0.098107 ] [ 0.666667 0.333333 0.901893 ] [ 0.160778 0.839222 0.215789 ] [ 0.160778 0.321556 0.215789 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.06170299645 "source-unit" "angstrom" } "c" { "source-value" 17.28000969 "source-unit" "angstrom" } }