{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P321" } "basis-atom-coordinates" { "source-value" [ [ 0.571689 0.571689 0 ] [ 0 0.428311 0 ] [ 0.428311 0 0 ] [ 0 0 0 ] [ 0.258128 0.258128 0.5 ] [ 0 0.741872 0.5 ] [ 0.741872 0 0.5 ] [ 0.666667 0.333333 0.519391 ] [ 0.333333 0.666667 0.480609 ] [ 0.109707 0.217553 0.773381 ] [ 0.782447 0.892154 0.773381 ] [ 0.107846 0.890293 0.773381 ] [ 0.892154 0.782447 0.226619 ] [ 0.890293 0.107846 0.226619 ] [ 0.217553 0.109707 0.226619 ] [ 0.301801 0.476579 0.353818 ] [ 0.523421 0.825221 0.353818 ] [ 0.174779 0.698199 0.353818 ] [ 0.333333 0.666667 0.786067 ] [ 0.666667 0.333333 0.213933 ] [ 0.476579 0.301801 0.646182 ] [ 0.698199 0.174779 0.646182 ] [ 0.825221 0.523421 0.646182 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Nb" "Ga" "Ga" "Ga" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 8.65367946062 "source-unit" "angstrom" } "c" { "source-value" 5.27118464 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.1744093882608695 "source-unit" "eV" } }