{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-31c" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.25 ] [ 0.666667 0.333333 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.366768 0.018906 0.140317 ] [ 0.633232 0.652138 0.640317 ] [ 0.347862 0.981094 0.640317 ] [ 0.018906 0.366768 0.640317 ] [ 0.981094 0.633232 0.359683 ] [ 0.981094 0.347862 0.140317 ] [ 0.652138 0.633232 0.140317 ] [ 0.652138 0.018906 0.359683 ] [ 0.018906 0.652138 0.859683 ] [ 0.366768 0.347862 0.359683 ] [ 0.633232 0.981094 0.859683 ] [ 0.347862 0.366768 0.859683 ] ] } "species" { "source-value" [ "Li" "Li" "Ca" "Ca" "Ni" "Ni" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "a" { "source-value" 5.14801440774 "source-unit" "angstrom" } "c" { "source-value" 9.87019279 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 4.726870503333334 "source-unit" "eV" } }