{ "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 0 0.25 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.1035 ] [ 0.333333 0.666667 0.3965 ] [ 0.666667 0.333333 0.8965 ] [ 0.666667 0.333333 0.6035 ] [ 0.333333 0.666667 0.841457 ] [ 0.333333 0.666667 0.658543 ] [ 0.666667 0.333333 0.158543 ] [ 0.666667 0.333333 0.341457 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.516426 0.032853 0.25 ] [ 0.516426 0.483574 0.25 ] [ 0.967147 0.483574 0.25 ] [ 0.483574 0.967147 0.75 ] [ 0.483574 0.516426 0.75 ] [ 0.032853 0.516426 0.75 ] [ 0.160036 0.320073 0.921838 ] [ 0.160036 0.839964 0.578162 ] [ 0.679927 0.839964 0.578162 ] [ 0.679927 0.839964 0.921838 ] [ 0.160036 0.839964 0.921838 ] [ 0.839964 0.679927 0.078162 ] [ 0.839964 0.160036 0.078162 ] [ 0.320073 0.160036 0.078162 ] [ 0.160036 0.320073 0.578162 ] [ 0.320073 0.160036 0.421838 ] [ 0.839964 0.679927 0.421838 ] [ 0.839964 0.160036 0.421838 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cr" "Cr" "Cr" "Cr" "W" "W" "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" 5.80676622493 "source-unit" "angstrom" } "c" { "source-value" 14.3335086 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.279456328333334 "source-unit" "eV" } }