{ "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 0.913843 ] [ 0.666667 0.333333 0.413843 ] [ 0.333333 0.666667 0.586157 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.086157 ] [ 0 0 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.333333 0.666667 0.344379 ] [ 0.666667 0.333333 0.655621 ] [ 0.333333 0.666667 0.155621 ] [ 0.666667 0.333333 0.844379 ] [ 0.170865 0.829135 0.08189 ] [ 0.829135 0.658269 0.58189 ] [ 0.515787 0.484213 0.75 ] [ 0.341731 0.170865 0.91811 ] [ 0.484213 0.515787 0.25 ] [ 0.341731 0.170865 0.58189 ] [ 0.031574 0.515787 0.25 ] [ 0.829135 0.170865 0.58189 ] [ 0.515787 0.031574 0.75 ] [ 0.658269 0.829135 0.08189 ] [ 0.170865 0.829135 0.41811 ] [ 0.968426 0.484213 0.75 ] [ 0.829135 0.170865 0.91811 ] [ 0.658269 0.829135 0.41811 ] [ 0.170865 0.341731 0.41811 ] [ 0.170865 0.341731 0.08189 ] [ 0.484213 0.968426 0.25 ] [ 0.829135 0.658269 0.91811 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Mg" "Mg" "Ir" "Ir" "Ir" "Ir" "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" 5.83885791979 "source-unit" "angstrom" } "c" { "source-value" 14.46708802 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.545831760333333 "source-unit" "eV" } }