{ "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 0 0 ] [ 0.333333 0.666667 0.668005 ] [ 0.666667 0.333333 0.331995 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.179299 ] [ 0.666667 0.333333 0.820701 ] [ 0.82871 0.17129 0.673793 ] [ 0.82871 0.65742 0.673793 ] [ 0.34258 0.17129 0.673793 ] [ 0.65742 0.82871 0.326207 ] [ 0.17129 0.34258 0.326207 ] [ 0.17129 0.82871 0.326207 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Mg" "Nb" "Nb" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 5.86239871126 "source-unit" "angstrom" } "c" { "source-value" 7.19450192 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.661919072 "source-unit" "eV" } }