{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "Fd-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.943814 0.625 0.625 ] [ 0.556186 0.375 0.875 ] [ 0.806186 0.125 0.625 ] [ 0.625 0.943814 0.625 ] [ 0.125 0.806186 0.625 ] [ 0.5 0.25 0.25 ] [ 0.875 0.875 0.693814 ] [ 0.125 0.625 0.443814 ] [ 0.75 0 0.25 ] [ 0.5 0 0 ] [ 0.625 0.125 0.806186 ] [ 0.75 0.25 0 ] [ 0.375 0.375 0.056186 ] [ 0.875 0.056186 0.875 ] [ 0.375 0.193814 0.875 ] [ 0.693814 0.875 0.875 ] [ 0.943814 0.125 0.125 ] [ 0.556186 0.875 0.375 ] [ 0.806186 0.625 0.125 ] [ 0.625 0.443814 0.125 ] [ 0.125 0.306186 0.125 ] [ 0.5 0.75 0.75 ] [ 0.875 0.375 0.193814 ] [ 0.125 0.125 0.943814 ] [ 0.75 0.5 0.75 ] [ 0.5 0.5 0.5 ] [ 0.625 0.625 0.306186 ] [ 0.75 0.75 0.5 ] [ 0.375 0.875 0.556186 ] [ 0.875 0.556186 0.375 ] [ 0.375 0.693814 0.375 ] [ 0.693814 0.375 0.375 ] [ 0.443814 0.625 0.125 ] [ 0.056186 0.375 0.375 ] [ 0.306186 0.125 0.125 ] [ 0.125 0.943814 0.125 ] [ 0.625 0.806186 0.125 ] [ 0 0.25 0.75 ] [ 0.375 0.875 0.193814 ] [ 0.625 0.625 0.943814 ] [ 0.25 0 0.75 ] [ 0 0 0.5 ] [ 0.125 0.125 0.306186 ] [ 0.25 0.25 0.5 ] [ 0.875 0.375 0.556186 ] [ 0.375 0.056186 0.375 ] [ 0.875 0.193814 0.375 ] [ 0.193814 0.875 0.375 ] [ 0.443814 0.125 0.625 ] [ 0.056186 0.875 0.875 ] [ 0.306186 0.625 0.625 ] [ 0.125 0.443814 0.625 ] [ 0.625 0.306186 0.625 ] [ 0 0.75 0.25 ] [ 0.375 0.375 0.693814 ] [ 0.625 0.125 0.443814 ] [ 0.25 0.5 0.25 ] [ 0 0.5 0 ] [ 0.125 0.625 0.806186 ] [ 0.25 0.75 0 ] [ 0.875 0.875 0.056186 ] [ 0.375 0.556186 0.875 ] [ 0.875 0.693814 0.875 ] [ 0.193814 0.375 0.875 ] [ 0.714954 0.035046 0.035046 ] [ 0.035046 0.035046 0.714954 ] [ 0.714954 0.714954 0.714954 ] [ 0.964954 0.785046 0.464954 ] [ 0.464954 0.964954 0.785046 ] [ 0.785046 0.964954 0.464954 ] [ 0.785046 0.285046 0.785046 ] [ 0.535046 0.214954 0.035046 ] [ 0.714954 0.535046 0.535046 ] [ 0.035046 0.535046 0.214954 ] [ 0.714954 0.214954 0.214954 ] [ 0.964954 0.285046 0.964954 ] [ 0.464954 0.464954 0.285046 ] [ 0.785046 0.464954 0.964954 ] [ 0.785046 0.785046 0.285046 ] [ 0.535046 0.714954 0.535046 ] [ 0.214954 0.035046 0.535046 ] [ 0.535046 0.035046 0.214954 ] [ 0.214954 0.714954 0.214954 ] [ 0.464954 0.785046 0.964954 ] [ 0.964954 0.964954 0.285046 ] [ 0.285046 0.964954 0.964954 ] [ 0.285046 0.285046 0.285046 ] [ 0.035046 0.214954 0.535046 ] [ 0.214954 0.535046 0.035046 ] [ 0.535046 0.535046 0.714954 ] [ 0.214954 0.214954 0.714954 ] [ 0.464954 0.285046 0.464954 ] [ 0.964954 0.464954 0.785046 ] [ 0.285046 0.464954 0.464954 ] [ 0.285046 0.785046 0.785046 ] [ 0.035046 0.714954 0.035046 ] [ 0.75 0.75 0 ] [ 0 0.75 0.75 ] [ 0 0 0 ] [ 0.75 0 0.75 ] [ 0.75 0.25 0.5 ] [ 0 0.25 0.25 ] [ 0 0.5 0.5 ] [ 0.75 0.5 0.25 ] [ 0.25 0.75 0.5 ] [ 0.5 0.75 0.25 ] [ 0.5 0 0.5 ] [ 0.25 0 0.25 ] [ 0.25 0.25 0 ] [ 0.5 0.25 0.75 ] [ 0.5 0.5 0 ] [ 0.25 0.5 0.75 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "short-name" { "source-value" [ "diamond" ] } "a" { "source-value" 12.5752592284 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 8.226304860714285 "source-unit" "eV" } }