{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.091986 ] [ 0.666667 0.333333 0.591986 ] [ 0.666667 0.333333 0.908014 ] [ 0.333333 0.666667 0.408014 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.845681 ] [ 0.666667 0.333333 0.345681 ] [ 0.666667 0.333333 0.154319 ] [ 0.333333 0.666667 0.654319 ] [ 0.52065 0.47935 0.25 ] [ 0.0413 0.52065 0.75 ] [ 0.47935 0.9587 0.75 ] [ 0.52065 0.0413 0.25 ] [ 0.9587 0.47935 0.25 ] [ 0.47935 0.52065 0.75 ] [ 0.830244 0.169756 0.081708 ] [ 0.660489 0.830244 0.581708 ] [ 0.169756 0.339511 0.581708 ] [ 0.830244 0.660489 0.081708 ] [ 0.339511 0.169756 0.081708 ] [ 0.660489 0.830244 0.918292 ] [ 0.169756 0.339511 0.918292 ] [ 0.169756 0.830244 0.581708 ] [ 0.169756 0.830244 0.918292 ] [ 0.830244 0.169756 0.418292 ] [ 0.339511 0.169756 0.418292 ] [ 0.830244 0.660489 0.418292 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 5.72824467915 "source-unit" "angstrom" } "c" { "source-value" 13.95203721 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.993788140333334 "source-unit" "eV" } }