{ "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" [ [ 0.333333 0.666667 0.364854 ] [ 0.666667 0.333333 0.635146 ] [ 0 0 0 ] [ 0.666667 0.333333 0.218463 ] [ 0.333333 0.666667 0.781537 ] [ 0.829413 0.658825 0.308223 ] [ 0.170587 0.341175 0.691777 ] [ 0.658825 0.829413 0.691777 ] [ 0.333333 0.666667 0.011459 ] [ 0.666667 0.333333 0.988541 ] [ 0.341175 0.170587 0.308223 ] [ 0.829413 0.170587 0.308223 ] [ 0.170587 0.829413 0.691777 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "P" "P" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.73312345849 "source-unit" "angstrom" } "c" { "source-value" 8.78790284226 "source-unit" "angstrom" } }