{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P321" } "basis-atom-coordinates" { "source-value" [ [ 0.577805 0 0 ] [ 0.422195 0.422195 0 ] [ 0 0.577805 0 ] [ 0 0 0 ] [ 0.743185 0.743185 0.5 ] [ 0 0.256815 0.5 ] [ 0.256815 0 0.5 ] [ 0.333333 0.666667 0.449626 ] [ 0.666667 0.333333 0.550374 ] [ 0.774677 0.913715 0.765156 ] [ 0.139038 0.225323 0.765156 ] [ 0.086285 0.860962 0.765156 ] [ 0.225323 0.139038 0.234844 ] [ 0.860962 0.086285 0.234844 ] [ 0.913715 0.774677 0.234844 ] [ 0.521639 0.676181 0.309532 ] [ 0.154542 0.478361 0.309532 ] [ 0.323819 0.845458 0.309532 ] [ 0.333333 0.666667 0.770057 ] [ 0.666667 0.333333 0.229943 ] [ 0.676181 0.521639 0.690468 ] [ 0.845458 0.323819 0.690468 ] [ 0.478361 0.154542 0.690468 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ta" "Ga" "Ga" "Ga" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 8.21188192 "source-unit" "angstrom" } "c" { "source-value" 5.02681213 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.31853131652174 "source-unit" "eV" } }