{ "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" [ [ 0.666667 0.333333 0.322961 ] [ 0.333333 0.666667 0.677039 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.165812 ] [ 0.666667 0.333333 0.834188 ] [ 0.821608 0.178392 0.686458 ] [ 0.821608 0.643215 0.686458 ] [ 0.356785 0.178392 0.686458 ] [ 0.643215 0.821608 0.313542 ] [ 0.178392 0.356785 0.313542 ] [ 0.178392 0.821608 0.313542 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ca" "Ru" "Ru" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 5.9019063868 "source-unit" "angstrom" } "c" { "source-value" 7.2860408 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.769151396 "source-unit" "eV" } }