{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "P-43n" } "basis-atom-coordinates" { "source-value" [ [ 0.081577 0.150414 0.659525 ] [ 0.081577 0.849586 0.340475 ] [ 0.150414 0.340475 0.918423 ] [ 0.150414 0.659525 0.081577 ] [ 0.159525 0.349586 0.418423 ] [ 0.161995 0.838005 0.838005 ] [ 0.161995 0.161995 0.161995 ] [ 0.159525 0.650414 0.581577 ] [ 0.340475 0.081577 0.849586 ] [ 0.338005 0.338005 0.661995 ] [ 0.338005 0.661995 0.338005 ] [ 0.340475 0.918423 0.150414 ] [ 0.349586 0.418423 0.159525 ] [ 0.349586 0.581577 0.840475 ] [ 0.418423 0.159525 0.349586 ] [ 0.418423 0.840475 0.650414 ] [ 0.581577 0.159525 0.650414 ] [ 0.581577 0.840475 0.349586 ] [ 0.650414 0.418423 0.840475 ] [ 0.650414 0.581577 0.159525 ] [ 0.659525 0.081577 0.150414 ] [ 0.661995 0.338005 0.338005 ] [ 0.661995 0.661995 0.661995 ] [ 0.659525 0.918423 0.849586 ] [ 0.838005 0.161995 0.838005 ] [ 0.840475 0.349586 0.581577 ] [ 0.840475 0.650414 0.418423 ] [ 0.838005 0.838005 0.161995 ] [ 0.849586 0.340475 0.081577 ] [ 0.849586 0.659525 0.918423 ] [ 0.918423 0.150414 0.340475 ] [ 0.918423 0.849586 0.659525 ] [ 0 0 0 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.25 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0.25 0 ] [ 0.5 0.75 0 ] [ 0.75 0 0.5 ] [ 0.115526 0.37681 0.635456 ] [ 0.115526 0.62319 0.364544 ] [ 0.118013 0.118013 0.881987 ] [ 0.118013 0.881987 0.118013 ] [ 0.12319 0.384474 0.135456 ] [ 0.12319 0.615526 0.864544 ] [ 0.135456 0.12319 0.384474 ] [ 0.135456 0.87681 0.615526 ] [ 0.364544 0.115526 0.62319 ] [ 0.364544 0.884474 0.37681 ] [ 0.37681 0.364544 0.884474 ] [ 0.37681 0.635456 0.115526 ] [ 0.381987 0.381987 0.381987 ] [ 0.381987 0.618013 0.618013 ] [ 0.384474 0.135456 0.12319 ] [ 0.384474 0.864544 0.87681 ] [ 0.615526 0.135456 0.87681 ] [ 0.615526 0.864544 0.12319 ] [ 0.618013 0.381987 0.618013 ] [ 0.618013 0.618013 0.381987 ] [ 0.62319 0.364544 0.115526 ] [ 0.62319 0.635456 0.884474 ] [ 0.635456 0.115526 0.37681 ] [ 0.635456 0.884474 0.62319 ] [ 0.864544 0.12319 0.615526 ] [ 0.864544 0.87681 0.384474 ] [ 0.87681 0.384474 0.864544 ] [ 0.87681 0.615526 0.135456 ] [ 0.881987 0.118013 0.118013 ] [ 0.881987 0.881987 0.881987 ] [ 0.884474 0.37681 0.364544 ] [ 0.884474 0.62319 0.635456 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "a" { "source-value" 11.02714019 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 4.819518779583333 "source-unit" "eV" } }