{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-31c" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.494303 ] [ 0.666667 0.333333 0.005697 ] [ 0.333333 0.666667 0.505697 ] [ 0.333333 0.666667 0.994303 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0.669098 0.664521 0.871987 ] [ 0.335479 0.004577 0.871987 ] [ 0.995423 0.330902 0.871987 ] [ 0.335479 0.330902 0.628013 ] [ 0.995423 0.664521 0.628013 ] [ 0.669098 0.004577 0.628013 ] [ 0.330902 0.335479 0.128013 ] [ 0.664521 0.995423 0.128013 ] [ 0.330902 0.995423 0.371987 ] [ 0.004577 0.335479 0.371987 ] [ 0.664521 0.669098 0.371987 ] [ 0.004577 0.669098 0.128013 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ni" "Ni" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "a" { "source-value" 5.86780083923 "source-unit" "angstrom" } "c" { "source-value" 11.35800766 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.6193219605 "source-unit" "eV" } }