{ "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" [ [ 0.229066 0.872615 0.750568 ] [ 0.35645 0.229066 0.250568 ] [ 0.770934 0.127385 0.250568 ] [ 0.64355 0.770934 0.750568 ] [ 0.127385 0.35645 0.750568 ] [ 0.872615 0.64355 0.250568 ] [ 0 0 0.721339 ] [ 0 0 0.221339 ] [ 0.333333 0.666667 0.33236 ] [ 0.666667 0.333333 0.83236 ] [ 0.838363 0.090141 0.733353 ] [ 0.333333 0.666667 0.958624 ] [ 0.161637 0.909859 0.233353 ] [ 0.41622 0.521144 0.485472 ] [ 0.895077 0.41622 0.985472 ] [ 0.251778 0.161637 0.733353 ] [ 0.104923 0.58378 0.485472 ] [ 0.521144 0.104923 0.985472 ] [ 0.666667 0.333333 0.458624 ] [ 0.478856 0.895077 0.485472 ] [ 0.909859 0.748222 0.733353 ] [ 0.090141 0.251778 0.233353 ] [ 0.748222 0.838363 0.233353 ] [ 0.58378 0.478856 0.985472 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Cu" "Cu" "Ge" "Ge" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "a" { "source-value" 10.2668577713 "source-unit" "angstrom" } "c" { "source-value" 5.89394276 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.79524672125 "source-unit" "eV" } }