{ "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 0.586771 ] [ 0.666667 0.333333 0.086771 ] [ 0.666667 0.333333 0.413229 ] [ 0.333333 0.666667 0.913229 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.15205 ] [ 0.666667 0.333333 0.65205 ] [ 0.666667 0.333333 0.84795 ] [ 0.333333 0.666667 0.34795 ] [ 0.168986 0.831014 0.084305 ] [ 0.168986 0.337971 0.084305 ] [ 0.662029 0.831014 0.084305 ] [ 0.337971 0.168986 0.584305 ] [ 0.831014 0.662029 0.915695 ] [ 0.831014 0.168986 0.584305 ] [ 0.831014 0.662029 0.584305 ] [ 0.168986 0.831014 0.415695 ] [ 0.662029 0.831014 0.415695 ] [ 0.337971 0.168986 0.915695 ] [ 0.831014 0.168986 0.915695 ] [ 0.168986 0.337971 0.415695 ] [ 0.481778 0.963556 0.25 ] [ 0.518222 0.481778 0.75 ] [ 0.963556 0.481778 0.75 ] [ 0.518222 0.036444 0.75 ] [ 0.481778 0.518222 0.25 ] [ 0.036444 0.518222 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Co" "Co" "Sb" "Sb" "Sb" "Sb" "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" 5.93774461909 "source-unit" "angstrom" } "c" { "source-value" 14.71007701 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.282461980666667 "source-unit" "eV" } }