{ "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 0.602881 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.397119 ] [ 0.666667 0.333333 0.102881 ] [ 0.333333 0.666667 0.897119 ] [ 0 0 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.333333 0.666667 0.333647 ] [ 0.666667 0.333333 0.833647 ] [ 0.666667 0.333333 0.666353 ] [ 0.333333 0.666667 0.166353 ] [ 0.178138 0.821862 0.092666 ] [ 0.178138 0.356276 0.092666 ] [ 0.643724 0.821862 0.092666 ] [ 0.356276 0.178138 0.592666 ] [ 0.821862 0.643724 0.907334 ] [ 0.821862 0.178138 0.592666 ] [ 0.821862 0.643724 0.592666 ] [ 0.178138 0.821862 0.407334 ] [ 0.643724 0.821862 0.407334 ] [ 0.356276 0.178138 0.907334 ] [ 0.821862 0.178138 0.907334 ] [ 0.178138 0.356276 0.407334 ] [ 0.490962 0.981924 0.25 ] [ 0.509038 0.490962 0.75 ] [ 0.981924 0.490962 0.75 ] [ 0.018076 0.509038 0.25 ] [ 0.490962 0.509038 0.25 ] [ 0.509038 0.018076 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Nd" "Nd" "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" 6.00984365899 "source-unit" "angstrom" } "c" { "source-value" 14.92030095 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.06627169 "source-unit" "eV" } }