{ "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 ] [ 0.32915 0.944581 0.75 ] [ 0.615431 0.67085 0.75 ] [ 0.944581 0.615431 0.25 ] [ 0.384569 0.32915 0.25 ] [ 0.055419 0.384569 0.75 ] [ 0.67085 0.055419 0.25 ] [ 0.666667 0.333333 0.943572 ] [ 0.333333 0.666667 0.443572 ] [ 0.666667 0.333333 0.556428 ] [ 0.333333 0.666667 0.056428 ] ] } "species" { "source-value" [ "Ba" "Ba" "Al" "Al" "B" "B" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" ] } "a" { "source-value" 4.93672938797 "source-unit" "angstrom" } "c" { "source-value" 9.63193801 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.045453751875 "source-unit" "eV" } }