{ "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/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.586626 ] [ 0.666667 0.333333 0.086626 ] [ 0.666667 0.333333 0.413374 ] [ 0.333333 0.666667 0.913374 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.651666 ] [ 0.333333 0.666667 0.151666 ] [ 0.666667 0.333333 0.848334 ] [ 0.333333 0.666667 0.348334 ] [ 0.168686 0.831314 0.083766 ] [ 0.168686 0.337372 0.083766 ] [ 0.662628 0.831314 0.083766 ] [ 0.337372 0.168686 0.583766 ] [ 0.831314 0.662628 0.916234 ] [ 0.831314 0.168686 0.583766 ] [ 0.831314 0.662628 0.583766 ] [ 0.168686 0.831314 0.416234 ] [ 0.662628 0.831314 0.416234 ] [ 0.337372 0.168686 0.916234 ] [ 0.831314 0.168686 0.916234 ] [ 0.168686 0.337372 0.416234 ] [ 0.481923 0.963846 0.25 ] [ 0.518077 0.481923 0.75 ] [ 0.963846 0.481923 0.75 ] [ 0.036154 0.518077 0.25 ] [ 0.481923 0.518077 0.25 ] [ 0.518077 0.036154 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ni" "Ni" "Sb" "Sb" "Sb" "Sb" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 5.92019318035 "source-unit" "angstrom" } "c" { "source-value" 14.6417531 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.114896836666667 "source-unit" "eV" } }