{ "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/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.400597 ] [ 0.666667 0.333333 0.900597 ] [ 0.666667 0.333333 0.599403 ] [ 0.333333 0.666667 0.099403 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.342673 ] [ 0.333333 0.666667 0.842673 ] [ 0.666667 0.333333 0.157327 ] [ 0.333333 0.666667 0.657327 ] [ 0.823893 0.647785 0.409393 ] [ 0.352215 0.176107 0.409393 ] [ 0.823893 0.176107 0.409393 ] [ 0.176107 0.823893 0.909393 ] [ 0.176107 0.823893 0.590607 ] [ 0.176107 0.352215 0.909393 ] [ 0.647785 0.823893 0.909393 ] [ 0.352215 0.176107 0.090607 ] [ 0.823893 0.647785 0.090607 ] [ 0.176107 0.352215 0.590607 ] [ 0.647785 0.823893 0.590607 ] [ 0.823893 0.176107 0.090607 ] [ 0.516029 0.483971 0.25 ] [ 0.032058 0.516029 0.75 ] [ 0.483971 0.967942 0.75 ] [ 0.516029 0.032058 0.25 ] [ 0.967942 0.483971 0.25 ] [ 0.483971 0.516029 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ca" "Ca" "Ru" "Ru" "Ru" "Ru" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 5.97431302696 "source-unit" "angstrom" } "c" { "source-value" 14.91738378 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.784944534 "source-unit" "eV" } }