{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.949752 0.742921 0.353153 ] [ 0.452956 0.367357 0.865018 ] [ 0.206831 0.949752 0.646847 ] [ 0.367357 0.914401 0.134982 ] [ 0.547044 0.632643 0.134982 ] [ 0.742921 0.793169 0.646847 ] [ 0.085599 0.452956 0.134982 ] [ 0.914401 0.547044 0.865018 ] [ 0.257079 0.206831 0.353153 ] [ 0.632643 0.085599 0.865018 ] [ 0.793169 0.050248 0.353153 ] [ 0.050248 0.257079 0.646847 ] [ 0.666667 0.333333 0.55358 ] [ 0.333333 0.666667 0.44642 ] [ 0.333333 0.666667 0.859031 ] [ 0.666667 0.333333 0.140969 ] [ 0.456882 0.154992 0.000546 ] [ 0.30189 0.456882 0.999454 ] [ 0.612351 0.103942 0.237993 ] [ 0.845008 0.30189 0.000546 ] [ 0.579383 0.83428 0.491875 ] [ 0.103942 0.491591 0.762007 ] [ 0.16572 0.745104 0.491875 ] [ 0.254896 0.420617 0.491875 ] [ 0.83428 0.254896 0.508125 ] [ 0.420617 0.16572 0.508125 ] [ 0.225048 0.180135 0.758718 ] [ 0.745104 0.579383 0.508125 ] [ 0.955088 0.774952 0.758718 ] [ 0.819865 0.044912 0.758718 ] [ 0.180135 0.955088 0.241282 ] [ 0.491591 0.387649 0.237993 ] [ 0.543118 0.845008 0.999454 ] [ 0.774952 0.819865 0.241282 ] [ 0.69811 0.543118 0.000546 ] [ 0.508409 0.612351 0.762007 ] [ 0.387649 0.896058 0.762007 ] [ 0.896058 0.508409 0.237993 ] [ 0.333333 0.666667 0.249283 ] [ 0.666667 0.333333 0.750717 ] [ 0.154992 0.69811 0.999454 ] [ 0.044912 0.225048 0.241282 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ca" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "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" ] } "a" { "source-value" 7.308680862 "source-unit" "angstrom" } "c" { "source-value" 8.69798438 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.5385735127272735 "source-unit" "eV" } }