{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P312" } "basis-atom-coordinates" { "source-value" [ [ 0.005954 0.339661 0.937716 ] [ 0.999562 0.327711 0.187334 ] [ 0.000062 0.325928 0.687648 ] [ 0.333707 0.339661 0.062284 ] [ 0.326705 0.326842 0.562589 ] [ 0.325866 0.325928 0.312352 ] [ 0.32815 0.327711 0.812666 ] [ 0.660339 0.666293 0.937716 ] [ 0.672289 0.67185 0.187334 ] [ 0.674072 0.674134 0.687648 ] [ 0.673158 0.673295 0.437411 ] [ 0.333707 0.994046 0.937716 ] [ 0.32815 0.000438 0.187334 ] [ 0.326705 0.999863 0.437411 ] [ 0.325866 0.999938 0.687648 ] [ 0.660339 0.994046 0.062284 ] [ 0.674072 0.999938 0.312352 ] [ 0.673158 0.999863 0.562589 ] [ 0.672289 0.000438 0.812666 ] [ 0.005954 0.666293 0.062284 ] [ 0.000062 0.674134 0.312352 ] [ 0.000137 0.673295 0.562589 ] [ 0.999562 0.67185 0.812666 ] [ 0.000137 0.326842 0.437411 ] [ 0.333333 0.666667 0.249461 ] [ 0.333333 0.666667 0.5 ] [ 0.333333 0.666667 0.750539 ] [ 0 0 0 ] [ 0.666667 0.333333 0.124649 ] [ 0.666667 0.333333 0.374998 ] [ 0.666667 0.333333 0.625002 ] [ 0.666667 0.333333 0.875351 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "N" "N" "N" "N" "N" "N" "N" "N" ] } "a" { "source-value" 4.65689274 "source-unit" "angstrom" } "c" { "source-value" 17.23102357 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 8.4897490259375 "source-unit" "eV" } }