{ "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 0.411945 ] [ 0.666667 0.333333 0.911945 ] [ 0.666667 0.333333 0.588055 ] [ 0.333333 0.666667 0.088055 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.333333 0.666667 0.839409 ] [ 0.666667 0.333333 0.339409 ] [ 0.666667 0.333333 0.160591 ] [ 0.333333 0.666667 0.660591 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.835164 0.670329 0.419698 ] [ 0.329671 0.164836 0.419698 ] [ 0.835164 0.164836 0.419698 ] [ 0.164836 0.835164 0.919698 ] [ 0.164836 0.835164 0.580302 ] [ 0.164836 0.329671 0.919698 ] [ 0.670329 0.835164 0.919698 ] [ 0.329671 0.164836 0.080302 ] [ 0.835164 0.670329 0.080302 ] [ 0.164836 0.329671 0.580302 ] [ 0.670329 0.835164 0.580302 ] [ 0.835164 0.164836 0.080302 ] [ 0.510824 0.489176 0.25 ] [ 0.021648 0.510824 0.75 ] [ 0.489176 0.978352 0.75 ] [ 0.510824 0.021648 0.25 ] [ 0.978352 0.489176 0.25 ] [ 0.489176 0.510824 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "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" 5.79852403366 "source-unit" "angstrom" } "c" { "source-value" 14.25288505 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.954985984666666 "source-unit" "eV" } }