{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P31c" } "basis-atom-coordinates" { "source-value" [ [ 0.039945 0.23763 0.25631 ] [ 0.76237 0.802315 0.25631 ] [ 0.197685 0.960055 0.25631 ] [ 0.23763 0.039945 0.75631 ] [ 0.802315 0.76237 0.75631 ] [ 0.960055 0.197685 0.75631 ] [ 0.019481 0.541667 0.485354 ] [ 0.980519 0.522186 0.985354 ] [ 0.477814 0.458333 0.985354 ] [ 0.541667 0.019481 0.985354 ] [ 0.522186 0.980519 0.485354 ] [ 0.458333 0.477814 0.485354 ] [ 0 0 0.999648 ] [ 0.333333 0.666667 0.757204 ] [ 0.666667 0.333333 0.257204 ] [ 0.666667 0.333333 0.685884 ] [ 0.333333 0.666667 0.185884 ] [ 0 0 0.499648 ] [ 0.767444 0.550752 0.628124 ] [ 0.523084 0.666106 0.807627 ] [ 0.333894 0.856979 0.807627 ] [ 0.143021 0.476916 0.807627 ] [ 0.666106 0.523084 0.307627 ] [ 0.856979 0.333894 0.307627 ] [ 0.476916 0.143021 0.307627 ] [ 0.783308 0.232556 0.628124 ] [ 0.666667 0.333333 0.840216 ] [ 0.449248 0.216692 0.628124 ] [ 0.232556 0.783308 0.128124 ] [ 0.550752 0.767444 0.128124 ] [ 0 0 0.154818 ] [ 0 0 0.654818 ] [ 0.333333 0.666667 0.340216 ] [ 0.221061 0.125062 0.945656 ] [ 0.666667 0.333333 0.101219 ] [ 0.333333 0.666667 0.601219 ] [ 0.778939 0.904001 0.445656 ] [ 0.874938 0.095999 0.945656 ] [ 0.904001 0.778939 0.945656 ] [ 0.125062 0.221061 0.445656 ] [ 0.095999 0.874938 0.445656 ] [ 0.216692 0.449248 0.128124 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "P" "P" "P" "P" "P" "P" "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" 7.66702482192 "source-unit" "angstrom" } "c" { "source-value" 10.05235277 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.87101491 "source-unit" "eV" } }