{ "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 ] [ 0.375818 0.031324 0.143129 ] [ 0.624182 0.655506 0.643129 ] [ 0.344494 0.968676 0.643129 ] [ 0.031324 0.375818 0.643129 ] [ 0.968676 0.624182 0.356871 ] [ 0.968676 0.344494 0.143129 ] [ 0.655506 0.624182 0.143129 ] [ 0.655506 0.031324 0.356871 ] [ 0.031324 0.655506 0.856871 ] [ 0.375818 0.344494 0.356871 ] [ 0.624182 0.968676 0.856871 ] [ 0.344494 0.375818 0.856871 ] ] } "species" { "source-value" [ "Li" "Li" "Ca" "Ca" "Al" "Al" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "a" { "source-value" 5.08317860951 "source-unit" "angstrom" } "c" { "source-value" 9.74955505 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.688923874444445 "source-unit" "eV" } }