{ "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 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0.5 0 0 ] [ 0 0 0.150173 ] [ 0 0 0.650173 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.349827 ] [ 0 0 0.849827 ] [ 0 0.5 0 ] [ 0.666667 0.333333 0.25 ] [ 0 0.5 0.5 ] [ 0.333333 0.666667 0.75 ] [ 0.5 0 0.5 ] [ 0.661038 0.830519 0.427288 ] [ 0.169481 0.830519 0.072712 ] [ 0.733654 0.866827 0.25 ] [ 0.266346 0.133173 0.75 ] [ 0.133173 0.866827 0.25 ] [ 0.133173 0.266346 0.25 ] [ 0.338962 0.169481 0.927288 ] [ 0.169481 0.338962 0.072712 ] [ 0.830519 0.661038 0.572712 ] [ 0.830519 0.169481 0.927288 ] [ 0.866827 0.133173 0.75 ] [ 0.333333 0.666667 0.586575 ] [ 0.169481 0.338962 0.427288 ] [ 0.169481 0.830519 0.427288 ] [ 0.830519 0.169481 0.572712 ] [ 0.666667 0.333333 0.086575 ] [ 0.661038 0.830519 0.072712 ] [ 0.830519 0.661038 0.927288 ] [ 0.338962 0.169481 0.572712 ] [ 0.333333 0.666667 0.913425 ] [ 0.666667 0.333333 0.413425 ] [ 0.866827 0.733654 0.75 ] ] } "species" { "source-value" [ "Na" "Na" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "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" [ "hcp" ] } "a" { "source-value" 5.8746281658 "source-unit" "angstrom" } "c" { "source-value" 13.69435128 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.230762065277777 "source-unit" "eV" } }