{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-6" } "basis-atom-coordinates" { "source-value" [ [ 0.286196 0.302117 0.5 ] [ 0.015921 0.713804 0.5 ] [ 0.697883 0.984079 0.5 ] [ 0.367348 0.007839 0 ] [ 0.640491 0.632652 0 ] [ 0.992161 0.359509 0 ] [ 0.333333 0.666667 0.5 ] [ 0 0 0 ] [ 0.666667 0.333333 0.5 ] [ 0.109815 0.194461 0 ] [ 0.139148 0.5586 0.5 ] [ 0.084646 0.890185 0 ] [ 0.4414 0.580548 0.5 ] [ 0.419452 0.860852 0.5 ] [ 0.472589 0.2187 0.5 ] [ 0.805539 0.915354 0 ] [ 0.7813 0.253889 0.5 ] [ 0.746111 0.527411 0.5 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Fe" "Fe" "Fe" "B" "B" "B" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 8.23772779 "source-unit" "angstrom" } "c" { "source-value" 3.12530414 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.907392207222222 "source-unit" "eV" } }