{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_422" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0.5 0.5 0.666667 ] [ 0 0.5 0.333333 ] [ 0 0 0.5 ] [ 0 0 0.166667 ] [ 0 0 0.833333 ] [ 0.5 0 0.328037 ] [ 0.5 0.5 0.994704 ] [ 0 0.5 0.661371 ] [ 0.5 0 0.671963 ] [ 0.5 0.5 0.338629 ] [ 0 0.5 0.005296 ] [ 0.250946 0.250946 0.166667 ] [ 0 0.749054 0.833333 ] [ 0 0.250946 0.833333 ] [ 0.250946 0 0.5 ] [ 0.749054 0.749054 0.166667 ] [ 0.749054 0 0.5 ] [ 0.251186 0.502372 0.5 ] [ 0.748814 0.251186 0.166667 ] [ 0.502372 0.251186 0.833333 ] [ 0.497628 0.748814 0.833333 ] [ 0.251186 0.748814 0.166667 ] [ 0.748814 0.497628 0.5 ] [ 0.247495 0 0 ] [ 0.247495 0.247495 0.666667 ] [ 0 0.752505 0.333333 ] [ 0 0.247495 0.333333 ] [ 0.752505 0.752505 0.666667 ] [ 0.752505 0 0 ] [ 0.248265 0.496531 0 ] [ 0.751735 0.248265 0.666667 ] [ 0.496531 0.248265 0.333333 ] [ 0.503469 0.751735 0.333333 ] [ 0.248265 0.751735 0.666667 ] [ 0.751735 0.503469 0 ] [ 0.894186 0.293571 0.262653 ] [ 0.59188 0.391635 0.415763 ] [ 0.608365 0.200245 0.749096 ] [ 0.799755 0.40812 0.082429 ] [ 0.200245 0.59188 0.082429 ] [ 0.40812 0.799755 0.250904 ] [ 0.40812 0.608365 0.415763 ] [ 0.391635 0.799755 0.749096 ] [ 0.608365 0.40812 0.917571 ] [ 0.799755 0.391635 0.584237 ] [ 0.200245 0.608365 0.584237 ] [ 0.391635 0.59188 0.917571 ] [ 0.59188 0.200245 0.250904 ] [ 0.399385 0.293571 0.737347 ] [ 0.706429 0.105814 0.07068 ] [ 0.894186 0.600615 0.404013 ] [ 0.105814 0.399385 0.404013 ] [ 0.600615 0.894186 0.92932 ] [ 0.600615 0.706429 0.737347 ] [ 0.399518 0.302723 0.260229 ] [ 0.706429 0.600615 0.595987 ] [ 0.105814 0.706429 0.262653 ] [ 0.293571 0.399385 0.595987 ] [ 0.399385 0.105814 0.92932 ] [ 0.198067 0.08714 0.090685 ] [ 0.110927 0.198067 0.757352 ] [ 0.08714 0.889073 0.424018 ] [ 0.91286 0.110927 0.424018 ] [ 0.889073 0.801933 0.757352 ] [ 0.110927 0.91286 0.909315 ] [ 0.801933 0.889073 0.575982 ] [ 0.801933 0.91286 0.090685 ] [ 0.08714 0.198067 0.242648 ] [ 0.91286 0.801933 0.242648 ] [ 0.889073 0.08714 0.909315 ] [ 0.198067 0.110927 0.575982 ] [ 0.399518 0.096795 0.406438 ] [ 0.302723 0.399518 0.073105 ] [ 0.096795 0.697277 0.739771 ] [ 0.903205 0.302723 0.739771 ] [ 0.697277 0.600482 0.073105 ] [ 0.302723 0.903205 0.593562 ] [ 0.600482 0.697277 0.260229 ] [ 0.600482 0.903205 0.406438 ] [ 0.096795 0.399518 0.926895 ] [ 0.903205 0.600482 0.926895 ] [ 0.697277 0.096795 0.593562 ] [ 0.293571 0.894186 0.07068 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 10.5974438017 "source-unit" "angstrom" } "c" { "source-value" 11.38814215 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.221462524285714 "source-unit" "eV" } }