{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "Fd-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.25 0.25 ] [ 0.5 0.5 0.5 ] [ 0.25 0.5 0.25 ] [ 0.25 0.25 0.5 ] [ 0.5 0.75 0.75 ] [ 0.5 0 0 ] [ 0.25 0 0.75 ] [ 0.25 0.75 0 ] [ 0 0.25 0.75 ] [ 0 0.5 0 ] [ 0.75 0.5 0.75 ] [ 0.75 0.25 0 ] [ 0 0.75 0.25 ] [ 0 0 0.5 ] [ 0.75 0 0.25 ] [ 0.75 0.75 0.5 ] [ 0.25 0.5 0.75 ] [ 0 0.75 0.75 ] [ 0 0.5 0.5 ] [ 0.25 0.75 0.5 ] [ 0.25 0 0.25 ] [ 0 0.25 0.25 ] [ 0 0 0 ] [ 0.25 0.25 0 ] [ 0.75 0.5 0.25 ] [ 0.5 0.75 0.25 ] [ 0.5 0.5 0 ] [ 0.75 0.75 0 ] [ 0.75 0 0.75 ] [ 0.5 0.25 0.75 ] [ 0.5 0 0.5 ] [ 0.75 0.25 0.5 ] [ 0.875 0.875 0.068327 ] [ 0.875 0.681673 0.875 ] [ 0.318327 0.625 0.625 ] [ 0.068327 0.875 0.875 ] [ 0.931673 0.625 0.625 ] [ 0.875 0.875 0.681673 ] [ 0.125 0.625 0.818327 ] [ 0.375 0.375 0.375 ] [ 0.125 0.625 0.431673 ] [ 0.125 0.431673 0.625 ] [ 0.125 0.818327 0.625 ] [ 0.625 0.125 0.125 ] [ 0.875 0.068327 0.875 ] [ 0.681673 0.875 0.875 ] [ 0.875 0.375 0.568327 ] [ 0.875 0.181673 0.375 ] [ 0.318327 0.125 0.125 ] [ 0.068327 0.375 0.375 ] [ 0.931673 0.125 0.125 ] [ 0.875 0.375 0.181673 ] [ 0.125 0.125 0.318327 ] [ 0.375 0.875 0.875 ] [ 0.125 0.125 0.931673 ] [ 0.125 0.931673 0.125 ] [ 0.125 0.318327 0.125 ] [ 0.625 0.625 0.625 ] [ 0.875 0.568327 0.375 ] [ 0.681673 0.375 0.375 ] [ 0.375 0.875 0.568327 ] [ 0.375 0.681673 0.375 ] [ 0.818327 0.625 0.125 ] [ 0.568327 0.875 0.375 ] [ 0.431673 0.625 0.125 ] [ 0.375 0.875 0.181673 ] [ 0.625 0.625 0.318327 ] [ 0.875 0.375 0.875 ] [ 0.625 0.625 0.931673 ] [ 0.625 0.431673 0.125 ] [ 0.625 0.818327 0.125 ] [ 0.125 0.125 0.625 ] [ 0.375 0.068327 0.375 ] [ 0.181673 0.875 0.375 ] [ 0.375 0.375 0.068327 ] [ 0.375 0.181673 0.875 ] [ 0.818327 0.125 0.625 ] [ 0.568327 0.375 0.875 ] [ 0.431673 0.125 0.625 ] [ 0.375 0.375 0.681673 ] [ 0.625 0.125 0.818327 ] [ 0.875 0.875 0.375 ] [ 0.625 0.125 0.431673 ] [ 0.625 0.931673 0.625 ] [ 0.625 0.318327 0.625 ] [ 0.125 0.625 0.125 ] [ 0.375 0.568327 0.875 ] [ 0.181673 0.375 0.875 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "short-name" { "source-value" [ "diamond" ] } "a" { "source-value" 10.2980812068 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.924469605 "source-unit" "eV" } }