{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-31c" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.25 ] [ 0.666667 0.333333 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0.980909 0.347038 0.140286 ] [ 0.019091 0.366129 0.640286 ] [ 0.633871 0.652962 0.640286 ] [ 0.347038 0.980909 0.640286 ] [ 0.652962 0.019091 0.359714 ] [ 0.652962 0.633871 0.140286 ] [ 0.366129 0.019091 0.140286 ] [ 0.366129 0.347038 0.359714 ] [ 0.347038 0.366129 0.859714 ] [ 0.980909 0.633871 0.359714 ] [ 0.019091 0.652962 0.859714 ] [ 0.633871 0.980909 0.859714 ] ] } "species" { "source-value" [ "Li" "Li" "Ca" "Ca" "Ga" "Ga" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "a" { "source-value" 5.17020513826 "source-unit" "angstrom" } "c" { "source-value" 9.87808464 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.200964098888889 "source-unit" "eV" } }