{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-6c2" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.5 ] [ 0.666667 0.333333 0 ] [ 0.333333 0.666667 0.5 ] [ 0.333333 0.666667 0 ] [ 0.217844 0.288729 0.75 ] [ 0.217844 0.929115 0.25 ] [ 0.711271 0.782156 0.25 ] [ 0.711271 0.929115 0.75 ] [ 0.070885 0.782156 0.75 ] [ 0.070885 0.288729 0.25 ] [ 0.088235 0.429793 0.386912 ] [ 0.341558 0.429793 0.613088 ] [ 0.570207 0.658442 0.386912 ] [ 0.341558 0.911765 0.113088 ] [ 0.570207 0.658442 0.113088 ] [ 0.088235 0.429793 0.113088 ] [ 0.570207 0.911765 0.886912 ] [ 0.088235 0.658442 0.886912 ] [ 0.254431 0.06165 0.75 ] [ 0.93835 0.192781 0.75 ] [ 0.807219 0.745569 0.75 ] [ 0.807219 0.06165 0.25 ] [ 0.570207 0.911765 0.613088 ] [ 0.254431 0.192781 0.25 ] [ 0.93835 0.745569 0.25 ] [ 0.088235 0.658442 0.613088 ] [ 0.341558 0.429793 0.886912 ] [ 0.341558 0.911765 0.386912 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ti" "Ti" "Si" "Si" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 6.72417523 "source-unit" "angstrom" } "c" { "source-value" 9.89997627 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.987395788928572 "source-unit" "eV" } }