{ "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" [ [ 0.666667 0.333333 0.416618 ] [ 0.333333 0.666667 0.583382 ] [ 0.333333 0.666667 0.916618 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.083382 ] [ 0 0 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.333333 0.666667 0.155682 ] [ 0.666667 0.333333 0.844318 ] [ 0.333333 0.666667 0.344318 ] [ 0.666667 0.333333 0.655682 ] [ 0.826005 0.652011 0.583857 ] [ 0.826005 0.173995 0.916143 ] [ 0.652011 0.826005 0.416143 ] [ 0.515869 0.484131 0.75 ] [ 0.173995 0.347989 0.416143 ] [ 0.347989 0.173995 0.583857 ] [ 0.515869 0.031738 0.75 ] [ 0.173995 0.347989 0.083857 ] [ 0.484131 0.968262 0.25 ] [ 0.652011 0.826005 0.083857 ] [ 0.173995 0.826005 0.416143 ] [ 0.347989 0.173995 0.916143 ] [ 0.031738 0.515869 0.25 ] [ 0.484131 0.515869 0.25 ] [ 0.968262 0.484131 0.75 ] [ 0.826005 0.652011 0.916143 ] [ 0.826005 0.173995 0.583857 ] [ 0.173995 0.826005 0.083857 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Li" "Li" "Ir" "Ir" "Ir" "Ir" "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" 5.85900925815 "source-unit" "angstrom" } "c" { "source-value" 14.45058384 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.430538488333334 "source-unit" "eV" } }