{ "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" [ [ 0.875 0.643277 0.375 ] [ 0 0.25 0.25 ] [ 0.125 0.125 0.393277 ] [ 0.875 0.375 0.106723 ] [ 0.393277 0.125 0.125 ] [ 0.606723 0.375 0.375 ] [ 0.125 0.856723 0.125 ] [ 0.143277 0.375 0.375 ] [ 0.875 0.375 0.643277 ] [ 0.125 0.393277 0.125 ] [ 0.125 0.125 0.856723 ] [ 0 0.5 0.5 ] [ 0.25 0.25 0 ] [ 0.25 0 0.25 ] [ 0.875 0.106723 0.375 ] [ 0.856723 0.125 0.125 ] [ 0.875 0.143277 0.875 ] [ 0 0.75 0.75 ] [ 0.125 0.625 0.893277 ] [ 0.875 0.875 0.606723 ] [ 0.393277 0.625 0.625 ] [ 0.606723 0.875 0.875 ] [ 0.125 0.356723 0.625 ] [ 0.143277 0.875 0.875 ] [ 0.875 0.875 0.143277 ] [ 0.125 0.893277 0.625 ] [ 0.125 0.625 0.356723 ] [ 0 0 0 ] [ 0.25 0.75 0.5 ] [ 0.25 0.5 0.75 ] [ 0.875 0.606723 0.875 ] [ 0.856723 0.625 0.625 ] [ 0.375 0.643277 0.875 ] [ 0.5 0.25 0.75 ] [ 0.625 0.125 0.893277 ] [ 0.375 0.375 0.606723 ] [ 0.893277 0.125 0.625 ] [ 0.106723 0.375 0.875 ] [ 0.625 0.856723 0.625 ] [ 0.643277 0.375 0.875 ] [ 0.375 0.375 0.143277 ] [ 0.625 0.393277 0.625 ] [ 0.625 0.125 0.356723 ] [ 0.5 0.5 0 ] [ 0.75 0.25 0.5 ] [ 0.75 0 0.75 ] [ 0.375 0.106723 0.875 ] [ 0.356723 0.125 0.625 ] [ 0.375 0.143277 0.375 ] [ 0.5 0.75 0.25 ] [ 0.625 0.625 0.393277 ] [ 0.375 0.875 0.106723 ] [ 0.893277 0.625 0.125 ] [ 0.106723 0.875 0.375 ] [ 0.625 0.356723 0.125 ] [ 0.643277 0.875 0.375 ] [ 0.375 0.875 0.643277 ] [ 0.625 0.893277 0.125 ] [ 0.625 0.625 0.856723 ] [ 0.5 0 0.5 ] [ 0.75 0.75 0 ] [ 0.75 0.5 0.25 ] [ 0.375 0.606723 0.375 ] [ 0.356723 0.625 0.125 ] [ 0 0.5 0 ] [ 0.75 0.5 0.75 ] [ 0.25 0.25 0.5 ] [ 0 0.25 0.75 ] [ 0 0 0.5 ] [ 0.75 0 0.25 ] [ 0.25 0.75 0 ] [ 0 0.75 0.25 ] [ 0.5 0.5 0.5 ] [ 0.25 0.5 0.25 ] [ 0.75 0.25 0 ] [ 0.5 0.25 0.25 ] [ 0.5 0 0 ] [ 0.25 0 0.75 ] [ 0.75 0.75 0.5 ] [ 0.5 0.75 0.75 ] [ 0.802626 0.302626 0.302626 ] [ 0.052626 0.052626 0.197374 ] [ 0.802626 0.447374 0.447374 ] [ 0.052626 0.197374 0.052626 ] [ 0.947374 0.302626 0.447374 ] [ 0.197374 0.052626 0.052626 ] [ 0.947374 0.447374 0.302626 ] [ 0.197374 0.197374 0.197374 ] [ 0.802626 0.802626 0.802626 ] [ 0.052626 0.552626 0.697374 ] [ 0.802626 0.947374 0.947374 ] [ 0.052626 0.697374 0.552626 ] [ 0.947374 0.802626 0.947374 ] [ 0.197374 0.552626 0.552626 ] [ 0.947374 0.947374 0.802626 ] [ 0.197374 0.697374 0.697374 ] [ 0.302626 0.302626 0.802626 ] [ 0.552626 0.052626 0.697374 ] [ 0.302626 0.447374 0.947374 ] [ 0.552626 0.197374 0.552626 ] [ 0.447374 0.302626 0.947374 ] [ 0.697374 0.052626 0.552626 ] [ 0.447374 0.447374 0.802626 ] [ 0.697374 0.197374 0.697374 ] [ 0.302626 0.802626 0.302626 ] [ 0.552626 0.552626 0.197374 ] [ 0.302626 0.947374 0.447374 ] [ 0.552626 0.697374 0.052626 ] [ 0.447374 0.802626 0.447374 ] [ 0.697374 0.552626 0.052626 ] [ 0.447374 0.947374 0.302626 ] [ 0.697374 0.697374 0.197374 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" ] } "short-name" { "source-value" [ "diamond" ] } "a" { "source-value" 13.2287712841 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.932508501428572 "source-unit" "eV" } }