{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-3m1" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.666667 0.333333 0.680215 ] [ 0.333333 0.666667 0.319785 ] [ 0 0 0 ] [ 0.333333 0.666667 0.787297 ] [ 0.666667 0.333333 0.212703 ] [ 0.39309 0.196545 0.298103 ] [ 0.803455 0.60691 0.298103 ] [ 0.803455 0.196545 0.298103 ] [ 0.196545 0.39309 0.701897 ] [ 0.60691 0.803455 0.701897 ] [ 0.196545 0.803455 0.701897 ] ] } "species" { "source-value" [ "Na" "Tl" "Tl" "Tl" "S" "S" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 5.99686661 "source-unit" "angstrom" } "c" { "source-value" 7.22867546 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.088587334166667 "source-unit" "eV" } }