{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_322" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.433534 0.216767 0.75 ] [ 0.666667 0.333333 0.054686 ] [ 0.333333 0.666667 0.945314 ] [ 0.666667 0.333333 0.445314 ] [ 0.216767 0.433534 0.25 ] [ 0.216767 0.783233 0.25 ] [ 0.783233 0.216767 0.75 ] [ 0.783233 0.566466 0.75 ] [ 0.566466 0.783233 0.25 ] [ 0.333333 0.666667 0.554686 ] [ 0.655744 0 0 ] [ 0 0.344256 0.5 ] [ 0.344256 0 0.5 ] [ 0 0.655744 0 ] [ 0.655744 0.655744 0.5 ] [ 0.344256 0.344256 0 ] ] } "species" { "source-value" [ "Na" "Na" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" ] } "a" { "source-value" 7.17752811141 "source-unit" "angstrom" } "c" { "source-value" 6.96775353 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 3.9648618233333335 "source-unit" "eV" } }