{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_322" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.333333 0.666667 0.45228 ] [ 0.666667 0.333333 0.95228 ] [ 0.666667 0.333333 0.54772 ] [ 0.333333 0.666667 0.04772 ] [ 0.672216 0 0.5 ] [ 0.672216 0.672216 0 ] [ 0 0.327784 0 ] [ 0 0.672216 0.5 ] [ 0.327784 0.327784 0.5 ] [ 0.327784 0 0 ] [ 0.333333 0.666667 0.25 ] [ 0.666667 0.333333 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 5.50470346145 "source-unit" "angstrom" } "c" { "source-value" 9.24476133 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.535308735714286 "source-unit" "eV" } }