{ "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/m" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.000125 ] [ 0.753272 0.740331 0.75 ] [ 0.246728 0.259669 0.25 ] [ 0.259669 0.012941 0.75 ] [ 0.012941 0.753272 0.25 ] [ 0.333333 0.666667 0.500125 ] [ 0.666667 0.333333 0.499875 ] [ 0.987059 0.246728 0.75 ] [ 0.740331 0.987059 0.25 ] [ 0.333333 0.666667 0.999875 ] [ 0.593532 0.965042 0.75 ] [ 0.37151 0.406468 0.75 ] [ 0.62849 0.593532 0.25 ] [ 0.406468 0.034958 0.25 ] [ 0.965042 0.37151 0.25 ] [ 0.034958 0.62849 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.085335 0.72921 0.586686 ] [ 0.356125 0.085335 0.086686 ] [ 0.522402 0.658566 0.25 ] [ 0.477598 0.341434 0.75 ] [ 0.914665 0.27079 0.413314 ] [ 0.341434 0.863836 0.25 ] [ 0.463087 0.57968 0.75 ] [ 0.27079 0.356125 0.586686 ] [ 0.863836 0.522402 0.75 ] [ 0.72921 0.643875 0.086686 ] [ 0.42032 0.883406 0.75 ] [ 0.914665 0.27079 0.086686 ] [ 0.643875 0.914665 0.913314 ] [ 0.57968 0.116594 0.25 ] [ 0.536913 0.42032 0.25 ] [ 0.883406 0.463087 0.25 ] [ 0.643875 0.914665 0.586686 ] [ 0.356125 0.085335 0.413314 ] [ 0.658566 0.136164 0.75 ] [ 0.116594 0.536913 0.75 ] [ 0.27079 0.356125 0.913314 ] [ 0.72921 0.643875 0.413314 ] [ 0.085335 0.72921 0.913314 ] [ 0.136164 0.477598 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "P" "P" "P" "P" "P" "P" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 10.4391964241 "source-unit" "angstrom" } "c" { "source-value" 7.74703789 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.026136441904762 "source-unit" "eV" } }