{ "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/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0 ] [ 0.333333 0.666667 0 ] [ 0.333333 0.666667 0.5 ] [ 0.666667 0.333333 0.5 ] [ 0.333296 0 0.25 ] [ 0.333296 0.333296 0.75 ] [ 0.666704 0 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0 0.333296 0.25 ] [ 0.666704 0.666704 0.25 ] [ 0 0.666704 0.75 ] [ 0.31496 0 0.627264 ] [ 0.31496 0 0.872736 ] [ 0.68504 0 0.127264 ] [ 0.68504 0 0.372736 ] [ 0.31496 0.31496 0.127264 ] [ 0.31496 0.31496 0.372736 ] [ 0.68504 0.68504 0.627264 ] [ 0.68504 0.68504 0.872736 ] [ 0 0.31496 0.627264 ] [ 0 0.31496 0.872736 ] [ 0 0.68504 0.127264 ] [ 0 0.68504 0.372736 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 5.15575355 "source-unit" "angstrom" } "c" { "source-value" 10.47920928 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.73666937875 "source-unit" "eV" } }