{ "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/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.311135 0.934478 0.75 ] [ 0.623343 0.688865 0.75 ] [ 0.934478 0.623343 0.25 ] [ 0.376657 0.311135 0.25 ] [ 0.065522 0.376657 0.75 ] [ 0.688865 0.065522 0.25 ] [ 0.666667 0.333333 0.952251 ] [ 0.333333 0.666667 0.452251 ] [ 0.666667 0.333333 0.547749 ] [ 0.333333 0.666667 0.047749 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ga" "Ga" "B" "B" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" ] } "a" { "source-value" 4.947823902 "source-unit" "angstrom" } "c" { "source-value" 9.86622257 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.576230081875 "source-unit" "eV" } }