{ "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" [ [ 0.029077 0.6666 0.626175 ] [ 0.037143 0.649764 0.127269 ] [ 0.637522 0.970923 0.626175 ] [ 0.612621 0.962857 0.127269 ] [ 0.6666 0.637522 0.373825 ] [ 0.649764 0.612621 0.872731 ] [ 0.350236 0.387379 0.127269 ] [ 0.3334 0.362478 0.626175 ] [ 0.387379 0.037143 0.872731 ] [ 0.362478 0.029077 0.373825 ] [ 0.962857 0.350236 0.872731 ] [ 0.970923 0.3334 0.373825 ] [ 0.333333 0.666667 0.819537 ] [ 0.333333 0.666667 0.433614 ] [ 0.666667 0.333333 0.180463 ] [ 0.666667 0.333333 0.566386 ] [ 0.522053 0.824024 0.378285 ] [ 0.521437 0.824819 0.874956 ] [ 0.175181 0.696618 0.874956 ] [ 0.175976 0.698029 0.378285 ] [ 0.333333 0.666667 0.626953 ] [ 0.301971 0.477947 0.378285 ] [ 0.303382 0.478563 0.874956 ] [ 0.696618 0.521437 0.125044 ] [ 0.698029 0.522053 0.621715 ] [ 0.666667 0.333333 0.373047 ] [ 0.824024 0.301971 0.621715 ] [ 0.824819 0.303382 0.125044 ] [ 0.478563 0.175181 0.125044 ] [ 0.477947 0.175976 0.621715 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 9.93015679 "source-unit" "angstrom" } "c" { "source-value" 9.96172262 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.910571968666667 "source-unit" "eV" } }