{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-3m1" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.665726 ] [ 0 0 0 ] [ 0.666667 0.333333 0.334274 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.158647 ] [ 0.666667 0.333333 0.841353 ] [ 0.821601 0.178399 0.685774 ] [ 0.821601 0.643202 0.685774 ] [ 0.356798 0.178399 0.685774 ] [ 0.643202 0.821601 0.314226 ] [ 0.178399 0.356798 0.314226 ] [ 0.178399 0.821601 0.314226 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ca" "Ir" "Ir" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 5.89772588646 "source-unit" "angstrom" } "c" { "source-value" 7.25207649 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.608326853333334 "source-unit" "eV" } }