{ "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/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.333333 0.666667 0.101863 ] [ 0.666667 0.333333 0.601863 ] [ 0.666667 0.333333 0.898137 ] [ 0.333333 0.666667 0.398137 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.328317 0.955636 0.25 ] [ 0.37268 0.328317 0.75 ] [ 0.955636 0.62732 0.75 ] [ 0.044364 0.37268 0.25 ] [ 0.62732 0.671683 0.25 ] [ 0.37268 0.044364 0.75 ] [ 0.671683 0.62732 0.75 ] [ 0.671683 0.044364 0.75 ] [ 0.955636 0.328317 0.75 ] [ 0.044364 0.671683 0.25 ] [ 0.62732 0.955636 0.25 ] [ 0.328317 0.37268 0.25 ] [ 0.165558 0.331115 0.979977 ] [ 0.834442 0.165558 0.479977 ] [ 0.331115 0.165558 0.479977 ] [ 0.668885 0.834442 0.979977 ] [ 0.165558 0.834442 0.979977 ] [ 0.834442 0.668885 0.020023 ] [ 0.834442 0.165558 0.020023 ] [ 0.834442 0.668885 0.479977 ] [ 0.331115 0.165558 0.020023 ] [ 0.668885 0.834442 0.520023 ] [ 0.165558 0.331115 0.520023 ] [ 0.165558 0.834442 0.520023 ] ] } "species" { "source-value" [ "Th" "Th" "Th" "Th" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 8.32838408684 "source-unit" "angstrom" } "c" { "source-value" 8.07390301 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.190466135789474 "source-unit" "eV" } }