{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_3/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.257094 0.75 ] [ 0 0.742906 0.25 ] [ 0.257094 0.257094 0.25 ] [ 0.257094 0 0.75 ] [ 0.742906 0.742906 0.75 ] [ 0.742906 0 0.25 ] [ 0.333333 0.666667 0.5 ] [ 0.666667 0.333333 0 ] [ 0.666667 0.333333 0.5 ] [ 0.333333 0.666667 0 ] [ 0.60699 0 0.75 ] [ 0.60699 0.60699 0.25 ] [ 0 0.39301 0.25 ] [ 0 0.60699 0.75 ] [ 0.39301 0.39301 0.75 ] [ 0.39301 0 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "As" "As" "As" "As" "As" "As" ] } "a" { "source-value" 9.56572713614 "source-unit" "angstrom" } "c" { "source-value" 7.8049068 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 3.9571309325 "source-unit" "eV" } }