{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P3_121" } "basis-atom-coordinates" { "source-value" [ [ 0.986683 0.986683 0 ] [ 0.013317 0 0.333333 ] [ 0 0.013317 0.666667 ] [ 0.512852 0.996129 0.004631 ] [ 0.003871 0.516723 0.337964 ] [ 0.483277 0.487148 0.671297 ] [ 0.996129 0.512852 0.995369 ] [ 0.487148 0.483277 0.328703 ] [ 0.516723 0.003871 0.662036 ] [ 0 0.029568 0.166667 ] [ 0.970432 0.970432 0.5 ] [ 0.029568 0 0.833333 ] [ 0.527818 0.527818 0.5 ] [ 0.472182 0 0.833333 ] [ 0 0.472182 0.166667 ] [ 0.519437 0.006421 0.170546 ] [ 0.993579 0.513016 0.503879 ] [ 0.486984 0.480563 0.837212 ] [ 0.513016 0.993579 0.496121 ] [ 0.006421 0.519437 0.829454 ] [ 0.480563 0.486984 0.162788 ] [ 0.166507 0.34238 0.076293 ] [ 0.65762 0.824127 0.409627 ] [ 0.175873 0.833493 0.74296 ] [ 0.171097 0.339562 0.425565 ] [ 0.660438 0.831534 0.758899 ] [ 0.168466 0.828903 0.092232 ] [ 0.162039 0.337518 0.75558 ] [ 0.662482 0.824522 0.088913 ] [ 0.175478 0.837961 0.422246 ] [ 0.337518 0.162039 0.24442 ] [ 0.837961 0.175478 0.577754 ] [ 0.824522 0.662482 0.911087 ] [ 0.339562 0.171097 0.574435 ] [ 0.828903 0.168466 0.907768 ] [ 0.831534 0.660438 0.241101 ] [ 0.34238 0.166507 0.923707 ] [ 0.833493 0.175873 0.25704 ] [ 0.824127 0.65762 0.590373 ] [ 0.67334 0.335884 0.087377 ] [ 0.664116 0.337457 0.420711 ] [ 0.662543 0.32666 0.754044 ] [ 0.32666 0.662543 0.245956 ] [ 0.337457 0.664116 0.579289 ] [ 0.335884 0.67334 0.912623 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "a" { "source-value" 7.26311090808 "source-unit" "angstrom" } "c" { "source-value" 16.02479417 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.942075825999999 "source-unit" "eV" } }