{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "Ia-3d" } "basis-atom-coordinates" { "source-value" [ [ 0.125 0 0.25 ] [ 0.375 0 0.75 ] [ 0 0.75 0.375 ] [ 0 0.25 0.125 ] [ 0.25 0.125 0 ] [ 0.75 0.375 0 ] [ 0 0.75 0.875 ] [ 0.625 0 0.25 ] [ 0.875 0 0.75 ] [ 0.75 0.875 0 ] [ 0.25 0.625 0 ] [ 0 0.25 0.625 ] [ 0.625 0.5 0.75 ] [ 0.875 0.5 0.25 ] [ 0.5 0.25 0.875 ] [ 0.5 0.75 0.625 ] [ 0.75 0.625 0.5 ] [ 0.25 0.875 0.5 ] [ 0.5 0.25 0.375 ] [ 0.125 0.5 0.75 ] [ 0.375 0.5 0.25 ] [ 0.25 0.375 0.5 ] [ 0.75 0.125 0.5 ] [ 0.5 0.75 0.125 ] [ 0.75 0.25 0.75 ] [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.75 ] [ 0.5 0 0 ] [ 0.75 0.75 0.75 ] [ 0.5 0 0.5 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.25 0.75 0.25 ] [ 0.25 0.25 0.75 ] [ 0.75 0.25 0.25 ] [ 0 0.5 0.5 ] [ 0.25 0.25 0.25 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.75 0.125 ] [ 0 0.25 0.875 ] [ 0.875 0.5 0.75 ] [ 0.75 0.125 0 ] [ 0.125 0 0.75 ] [ 0.75 0.875 0.5 ] [ 0.25 0.125 0.5 ] [ 0.25 0.875 0 ] [ 0.875 0 0.25 ] [ 0.5 0.75 0.875 ] [ 0.5 0.25 0.125 ] [ 0.125 0.5 0.25 ] [ 0.5 0.25 0.625 ] [ 0.5 0.75 0.375 ] [ 0.375 0 0.25 ] [ 0.25 0.625 0.5 ] [ 0.625 0.5 0.25 ] [ 0.25 0.375 0 ] [ 0.75 0.625 0 ] [ 0.75 0.375 0.5 ] [ 0.375 0.5 0.75 ] [ 0 0.25 0.375 ] [ 0 0.75 0.625 ] [ 0.625 0 0.75 ] [ 0.281327 0.093232 0.193485 ] [ 0.093232 0.806515 0.218673 ] [ 0.693485 0.218673 0.906768 ] [ 0.781327 0.406768 0.806515 ] [ 0.968673 0.056515 0.156768 ] [ 0.406768 0.806515 0.781327 ] [ 0.531327 0.943485 0.656768 ] [ 0.806515 0.781327 0.406768 ] [ 0.031327 0.556515 0.343232 ] [ 0.943485 0.343232 0.968673 ] [ 0.343232 0.968673 0.943485 ] [ 0.156768 0.968673 0.056515 ] [ 0.943485 0.656768 0.531327 ] [ 0.343232 0.031327 0.556515 ] [ 0.056515 0.156768 0.968673 ] [ 0.656768 0.531327 0.943485 ] [ 0.556515 0.343232 0.031327 ] [ 0.218673 0.093232 0.806515 ] [ 0.218673 0.906768 0.693485 ] [ 0.968673 0.443485 0.656768 ] [ 0.906768 0.693485 0.218673 ] [ 0.193485 0.281327 0.093232 ] [ 0.806515 0.218673 0.093232 ] [ 0.968673 0.943485 0.343232 ] [ 0.718673 0.906768 0.806515 ] [ 0.906768 0.193485 0.781327 ] [ 0.306515 0.781327 0.093232 ] [ 0.218673 0.593232 0.193485 ] [ 0.031327 0.943485 0.843232 ] [ 0.593232 0.193485 0.218673 ] [ 0.468673 0.056515 0.343232 ] [ 0.193485 0.218673 0.593232 ] [ 0.031327 0.056515 0.656768 ] [ 0.193485 0.781327 0.906768 ] [ 0.806515 0.718673 0.906768 ] [ 0.906768 0.806515 0.718673 ] [ 0.093232 0.306515 0.781327 ] [ 0.781327 0.093232 0.306515 ] [ 0.781327 0.906768 0.193485 ] [ 0.443485 0.656768 0.968673 ] [ 0.343232 0.468673 0.056515 ] [ 0.943485 0.843232 0.031327 ] [ 0.656768 0.968673 0.443485 ] [ 0.056515 0.343232 0.468673 ] [ 0.843232 0.031327 0.943485 ] [ 0.656768 0.031327 0.056515 ] [ 0.056515 0.656768 0.031327 ] [ 0.093232 0.193485 0.281327 ] [ 0.781327 0.593232 0.693485 ] [ 0.593232 0.306515 0.718673 ] [ 0.193485 0.718673 0.406768 ] [ 0.281327 0.906768 0.306515 ] [ 0.468673 0.556515 0.656768 ] [ 0.906768 0.306515 0.281327 ] [ 0.031327 0.443485 0.156768 ] [ 0.306515 0.281327 0.906768 ] [ 0.531327 0.056515 0.843232 ] [ 0.443485 0.843232 0.468673 ] [ 0.843232 0.468673 0.443485 ] [ 0.656768 0.468673 0.556515 ] [ 0.443485 0.156768 0.031327 ] [ 0.843232 0.531327 0.056515 ] [ 0.556515 0.656768 0.468673 ] [ 0.156768 0.031327 0.443485 ] [ 0.056515 0.843232 0.531327 ] [ 0.718673 0.593232 0.306515 ] [ 0.718673 0.406768 0.193485 ] [ 0.468673 0.943485 0.156768 ] [ 0.406768 0.193485 0.718673 ] [ 0.693485 0.781327 0.593232 ] [ 0.306515 0.718673 0.593232 ] [ 0.468673 0.443485 0.843232 ] [ 0.218673 0.406768 0.306515 ] [ 0.406768 0.693485 0.281327 ] [ 0.806515 0.281327 0.593232 ] [ 0.718673 0.093232 0.693485 ] [ 0.531327 0.443485 0.343232 ] [ 0.093232 0.693485 0.718673 ] [ 0.968673 0.556515 0.843232 ] [ 0.693485 0.718673 0.093232 ] [ 0.531327 0.556515 0.156768 ] [ 0.693485 0.281327 0.406768 ] [ 0.306515 0.218673 0.406768 ] [ 0.406768 0.306515 0.218673 ] [ 0.593232 0.806515 0.281327 ] [ 0.281327 0.593232 0.806515 ] [ 0.281327 0.406768 0.693485 ] [ 0.943485 0.156768 0.468673 ] [ 0.843232 0.968673 0.556515 ] [ 0.443485 0.343232 0.531327 ] [ 0.156768 0.468673 0.943485 ] [ 0.556515 0.843232 0.968673 ] [ 0.343232 0.531327 0.443485 ] [ 0.156768 0.531327 0.556515 ] [ 0.556515 0.156768 0.531327 ] [ 0.593232 0.693485 0.781327 ] ] } "species" { "source-value" [ "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "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" "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" ] } "a" { "source-value" 12.447042756 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 8.529702299250001 "source-unit" "eV" } }