{ "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" [ [ 0.666667 0.333333 0.090862 ] [ 0.333333 0.666667 0.590862 ] [ 0.666667 0.333333 0.409138 ] [ 0 0 0.25 ] [ 0.333333 0.666667 0.909138 ] [ 0 0 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.663088 ] [ 0.333333 0.666667 0.336912 ] [ 0.333333 0.666667 0.163088 ] [ 0.666667 0.333333 0.836912 ] [ 0.174135 0.348271 0.414882 ] [ 0.174135 0.348271 0.085118 ] [ 0.825865 0.174135 0.914882 ] [ 0.491023 0.508977 0.25 ] [ 0.174135 0.825865 0.414882 ] [ 0.982046 0.491023 0.75 ] [ 0.348271 0.174135 0.914882 ] [ 0.825865 0.651729 0.585118 ] [ 0.174135 0.825865 0.085118 ] [ 0.508977 0.017954 0.75 ] [ 0.825865 0.651729 0.914882 ] [ 0.508977 0.491023 0.75 ] [ 0.348271 0.174135 0.585118 ] [ 0.651729 0.825865 0.414882 ] [ 0.825865 0.174135 0.585118 ] [ 0.491023 0.982046 0.25 ] [ 0.651729 0.825865 0.085118 ] [ 0.017954 0.508977 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Lu" "Lu" "Ir" "Ir" "Ir" "Ir" "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" 5.91340765603 "source-unit" "angstrom" } "c" { "source-value" 14.58136142 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.982022398 "source-unit" "eV" } }