{ "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" [ [ 0.333333 0.666667 0.60154 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.10154 ] [ 0.666667 0.333333 0.39846 ] [ 0.333333 0.666667 0.89846 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.044562 0.522281 0.25 ] [ 0.522281 0.477719 0.75 ] [ 0.955438 0.477719 0.75 ] [ 0.477719 0.955438 0.25 ] [ 0.477719 0.522281 0.25 ] [ 0.522281 0.044562 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "B" "B" "As" "As" "O" "O" "O" "O" "O" "O" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 5.59639829 "source-unit" "angstrom" } "c" { "source-value" 14.03244957 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.26856593125 "source-unit" "eV" } }