{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-3" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.391262 ] [ 0.333333 0.666667 0.608738 ] [ 0 0 0.234529 ] [ 0 0 0.765471 ] [ 0.333333 0.666667 0.121263 ] [ 0.666667 0.333333 0.878737 ] [ 0.276168 0.892741 0.32127 ] [ 0.924059 0.610716 0.097091 ] [ 0.389284 0.313344 0.097091 ] [ 0.610716 0.686656 0.902909 ] [ 0.892741 0.616573 0.67873 ] [ 0.723832 0.107259 0.67873 ] [ 0.313344 0.924059 0.902909 ] [ 0.075941 0.389284 0.902909 ] [ 0.107259 0.383427 0.32127 ] [ 0.686656 0.075941 0.097091 ] [ 0.616573 0.723832 0.32127 ] [ 0.383427 0.276168 0.67873 ] ] } "species" { "source-value" [ "K" "K" "Na" "Na" "Th" "Th" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "a" { "source-value" 6.38138312794 "source-unit" "angstrom" } "c" { "source-value" 7.97659144 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.945033487222222 "source-unit" "eV" } }