{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_322" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.96747 ] [ 0.666667 0.333333 0.46747 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.53253 ] [ 0.666667 0.333333 0.03253 ] [ 0 0 0 ] [ 0.174841 0.825159 0.25 ] [ 0.650317 0.825159 0.25 ] [ 0.825159 0.174841 0.75 ] [ 0.349683 0.174841 0.75 ] [ 0.825159 0.650317 0.75 ] [ 0.174841 0.349683 0.25 ] [ 0.650107 0.687362 0.109789 ] [ 0.687362 0.650107 0.890211 ] [ 0.037255 0.349893 0.109789 ] [ 0.349893 0.037255 0.890211 ] [ 0.687362 0.037255 0.609789 ] [ 0.312638 0.962745 0.109789 ] [ 0.037255 0.687362 0.390211 ] [ 0.650107 0.962745 0.390211 ] [ 0.962745 0.650107 0.609789 ] [ 0.962745 0.312638 0.890211 ] [ 0.349893 0.312638 0.609789 ] [ 0.312638 0.349893 0.390211 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 6.98173183984 "source-unit" "angstrom" } "c" { "source-value" 12.67976011 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 4.5711626687499995 "source-unit" "eV" } }