{ "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" } "basis-atom-coordinates" { "source-value" [ [ 0.644265 0.861459 0.957528 ] [ 0.782805 0.644265 0.457528 ] [ 0.861459 0.217195 0.457528 ] [ 0.138541 0.782805 0.957528 ] [ 0.217195 0.355735 0.957528 ] [ 0.355735 0.138541 0.457528 ] [ 0 0 0.513413 ] [ 0 0 0.013413 ] [ 0.666667 0.333333 0.880839 ] [ 0.333333 0.666667 0.380839 ] [ 0.486193 0.569901 0.206102 ] [ 0.916292 0.486193 0.706102 ] [ 0.569901 0.083708 0.706102 ] [ 0.430099 0.916292 0.206102 ] [ 0.333333 0.666667 0.77657 ] [ 0.666667 0.333333 0.27657 ] [ 0.083708 0.513807 0.206102 ] [ 0.513807 0.430099 0.706102 ] [ 0.257903 0.102921 0.998429 ] [ 0.154982 0.257903 0.498429 ] [ 0.102921 0.845018 0.498429 ] [ 0.897079 0.154982 0.998429 ] [ 0.845018 0.742097 0.998429 ] [ 0.742097 0.897079 0.498429 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Cu" "Cu" "Sn" "Sn" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "a" { "source-value" 10.6180315519 "source-unit" "angstrom" } "c" { "source-value" 6.3903272 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.214447334583333 "source-unit" "eV" } }