{ "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" [ [ 0.666667 0.333333 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0 0 0.112616 ] [ 0 0 0.612616 ] [ 0 0 0.887384 ] [ 0 0 0.387384 ] [ 0.333333 0.666667 0.003247 ] [ 0.666667 0.333333 0.503247 ] [ 0.666667 0.333333 0.996753 ] [ 0.333333 0.666667 0.496753 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.362438 0.007271 0.078658 ] [ 0.355168 0.362438 0.578658 ] [ 0.007271 0.644832 0.578658 ] [ 0.992729 0.355168 0.078658 ] [ 0.644832 0.637562 0.078658 ] [ 0.637562 0.992729 0.578658 ] [ 0.637562 0.992729 0.921342 ] [ 0.644832 0.637562 0.421342 ] [ 0.992729 0.355168 0.421342 ] [ 0.007271 0.644832 0.921342 ] [ 0.355168 0.362438 0.921342 ] [ 0.362438 0.007271 0.421342 ] ] } "species" { "source-value" [ "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 5.11693052548 "source-unit" "angstrom" } "c" { "source-value" 13.93661595 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.384781003333334 "source-unit" "eV" } }