{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-3m1" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.904589 ] [ 0 0 0.249138 ] [ 0 0 0.750862 ] [ 0.666667 0.333333 0.592287 ] [ 0.333333 0.666667 0.407713 ] [ 0.333333 0.666667 0.095411 ] [ 0.666667 0.333333 0.346779 ] [ 0 0 0 ] [ 0.333333 0.666667 0.653221 ] [ 0.333333 0.666667 0.843778 ] [ 0.666667 0.333333 0.156222 ] [ 0 0 0.5 ] [ 0.842828 0.157172 0.422647 ] [ 0.172301 0.344601 0.91535 ] [ 0.842828 0.685657 0.422647 ] [ 0.314343 0.157172 0.422647 ] [ 0.157172 0.842828 0.577353 ] [ 0.827699 0.655399 0.08465 ] [ 0.344601 0.172301 0.08465 ] [ 0.172301 0.827699 0.91535 ] [ 0.512873 0.025745 0.242656 ] [ 0.487127 0.974255 0.757344 ] [ 0.655399 0.827699 0.91535 ] [ 0.157172 0.314343 0.577353 ] [ 0.487127 0.512873 0.757344 ] [ 0.025745 0.512873 0.757344 ] [ 0.685657 0.842828 0.577353 ] [ 0.974255 0.487127 0.242656 ] [ 0.827699 0.172301 0.08465 ] [ 0.512873 0.487127 0.242656 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "In" "In" "In" "Ru" "Ru" "Ru" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 5.94078402079 "source-unit" "angstrom" } "c" { "source-value" 14.75935529 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.423914904666666 "source-unit" "eV" } }