{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "I-43d" } "basis-atom-coordinates" { "source-value" [ [ 0.430804 0.367265 0.936188 ] [ 0.367265 0.063812 0.069196 ] [ 0.936188 0.569196 0.132735 ] [ 0.186188 0.617265 0.680804 ] [ 0.882735 0.319196 0.686188 ] [ 0.180804 0.686188 0.117265 ] [ 0.069196 0.367265 0.063812 ] [ 0 0.25 0.875 ] [ 0.75 0.625 0 ] [ 0.069196 0.632735 0.436188 ] [ 0.632735 0.436188 0.069196 ] [ 0.930804 0.132735 0.063812 ] [ 0.867265 0.436188 0.930804 ] [ 0.617265 0.680804 0.186188 ] [ 0.882735 0.680804 0.813812 ] [ 0.75 0.375 0.5 ] [ 0.125 0.5 0.25 ] [ 0.819196 0.813812 0.117265 ] [ 0.563812 0.430804 0.632735 ] [ 0.375 0.5 0.75 ] [ 0.680804 0.813812 0.882735 ] [ 0 0.75 0.625 ] [ 0.186188 0.382735 0.819196 ] [ 0.936188 0.430804 0.367265 ] [ 0.813812 0.117265 0.819196 ] [ 0.313812 0.382735 0.180804 ] [ 0.063812 0.069196 0.367265 ] [ 0.819196 0.186188 0.382735 ] [ 0.117265 0.819196 0.813812 ] [ 0.632735 0.563812 0.430804 ] [ 0.930804 0.867265 0.436188 ] [ 0.867265 0.563812 0.569196 ] [ 0.436188 0.069196 0.632735 ] [ 0.686188 0.117265 0.180804 ] [ 0.382735 0.819196 0.186188 ] [ 0.680804 0.186188 0.617265 ] [ 0.569196 0.867265 0.563812 ] [ 0.5 0.75 0.375 ] [ 0.25 0.125 0.5 ] [ 0.569196 0.132735 0.936188 ] [ 0.132735 0.936188 0.569196 ] [ 0.430804 0.632735 0.563812 ] [ 0.367265 0.936188 0.430804 ] [ 0.117265 0.180804 0.686188 ] [ 0.382735 0.180804 0.313812 ] [ 0.25 0.875 0 ] [ 0.625 0 0.75 ] [ 0.319196 0.313812 0.617265 ] [ 0.063812 0.930804 0.132735 ] [ 0.875 0 0.25 ] [ 0.180804 0.313812 0.382735 ] [ 0.5 0.25 0.125 ] [ 0.686188 0.882735 0.319196 ] [ 0.436188 0.930804 0.867265 ] [ 0.313812 0.617265 0.319196 ] [ 0.813812 0.882735 0.680804 ] [ 0.563812 0.569196 0.867265 ] [ 0.319196 0.686188 0.882735 ] [ 0.617265 0.319196 0.313812 ] [ 0.132735 0.063812 0.930804 ] [ 0.783601 0.416547 0.210845 ] [ 0.539155 0.833453 0.033601 ] [ 0.033601 0.460845 0.666547 ] [ 0.039155 0.666547 0.966399 ] [ 0.716399 0.416547 0.789155 ] [ 0.783601 0.583453 0.289155 ] [ 0.960845 0.166547 0.533601 ] [ 0.583453 0.289155 0.783601 ] [ 0.210845 0.216399 0.083453 ] [ 0.333453 0.533601 0.039155 ] [ 0.833453 0.966399 0.960845 ] [ 0.166547 0.533601 0.960845 ] [ 0.789155 0.283601 0.083453 ] [ 0.216399 0.083453 0.210845 ] [ 0.916547 0.710845 0.283601 ] [ 0.166547 0.466399 0.539155 ] [ 0.033601 0.539155 0.833453 ] [ 0.210845 0.783601 0.416547 ] [ 0.083453 0.210845 0.216399 ] [ 0.960845 0.833453 0.966399 ] [ 0.289155 0.216399 0.916547 ] [ 0.466399 0.539155 0.166547 ] [ 0.916547 0.289155 0.216399 ] [ 0.966399 0.960845 0.833453 ] [ 0.283601 0.916547 0.710845 ] [ 0.039155 0.333453 0.533601 ] [ 0.533601 0.960845 0.166547 ] [ 0.539155 0.166547 0.466399 ] [ 0.216399 0.916547 0.289155 ] [ 0.283601 0.083453 0.789155 ] [ 0.460845 0.666547 0.033601 ] [ 0.083453 0.789155 0.283601 ] [ 0.710845 0.716399 0.583453 ] [ 0.833453 0.033601 0.539155 ] [ 0.333453 0.466399 0.460845 ] [ 0.666547 0.033601 0.460845 ] [ 0.289155 0.783601 0.583453 ] [ 0.716399 0.583453 0.710845 ] [ 0.416547 0.210845 0.783601 ] [ 0.666547 0.966399 0.039155 ] [ 0.533601 0.039155 0.333453 ] [ 0.710845 0.283601 0.916547 ] [ 0.583453 0.710845 0.716399 ] [ 0.460845 0.333453 0.466399 ] [ 0.789155 0.716399 0.416547 ] [ 0.966399 0.039155 0.666547 ] [ 0.416547 0.789155 0.716399 ] [ 0.466399 0.460845 0.333453 ] [ 0.950227 0.615185 0.962686 ] [ 0.134815 0.299773 0.212686 ] [ 0.703685 0.461984 0.880157 ] [ 0.211984 0.453685 0.630157 ] [ 0.200227 0.787314 0.634815 ] [ 0.630157 0.788016 0.046315 ] [ 0.869843 0.211984 0.546315 ] [ 0.200227 0.212686 0.865185 ] [ 0.130157 0.711984 0.953685 ] [ 0.037314 0.450227 0.884815 ] [ 0.384815 0.462686 0.549773 ] [ 0.384815 0.537314 0.950227 ] [ 0.787314 0.634815 0.200227 ] [ 0.119843 0.203685 0.038016 ] [ 0.865185 0.200227 0.212686 ] [ 0.046315 0.369843 0.711984 ] [ 0.134815 0.700227 0.287314 ] [ 0.788016 0.953685 0.869843 ] [ 0.203685 0.038016 0.119843 ] [ 0.049773 0.884815 0.962686 ] [ 0.115185 0.537314 0.049773 ] [ 0.869843 0.788016 0.953685 ] [ 0.796315 0.538016 0.380157 ] [ 0.212686 0.865185 0.200227 ] [ 0.953685 0.869843 0.788016 ] [ 0.712686 0.634815 0.799773 ] [ 0.211984 0.546315 0.869843 ] [ 0.038016 0.119843 0.203685 ] [ 0.796315 0.461984 0.119843 ] [ 0.615185 0.962686 0.950227 ] [ 0.962686 0.950227 0.615185 ] [ 0.365185 0.299773 0.787314 ] [ 0.549773 0.615185 0.037314 ] [ 0.119843 0.796315 0.461984 ] [ 0.799773 0.287314 0.865185 ] [ 0.787314 0.365185 0.299773 ] [ 0.037314 0.549773 0.615185 ] [ 0.453685 0.630157 0.211984 ] [ 0.950227 0.384815 0.537314 ] [ 0.961984 0.380157 0.203685 ] [ 0.961984 0.619843 0.296315 ] [ 0.462686 0.549773 0.384815 ] [ 0.046315 0.630157 0.788016 ] [ 0.880157 0.296315 0.038016 ] [ 0.288016 0.546315 0.130157 ] [ 0.538016 0.380157 0.796315 ] [ 0.380157 0.203685 0.961984 ] [ 0.299773 0.212686 0.134815 ] [ 0.450227 0.115185 0.462686 ] [ 0.634815 0.799773 0.712686 ] [ 0.203685 0.961984 0.380157 ] [ 0.711984 0.953685 0.130157 ] [ 0.700227 0.287314 0.134815 ] [ 0.130157 0.288016 0.546315 ] [ 0.369843 0.711984 0.046315 ] [ 0.700227 0.712686 0.365185 ] [ 0.630157 0.211984 0.453685 ] [ 0.537314 0.950227 0.384815 ] [ 0.884815 0.962686 0.049773 ] [ 0.884815 0.037314 0.450227 ] [ 0.287314 0.134815 0.700227 ] [ 0.619843 0.703685 0.538016 ] [ 0.365185 0.700227 0.712686 ] [ 0.546315 0.869843 0.211984 ] [ 0.634815 0.200227 0.787314 ] [ 0.288016 0.453685 0.369843 ] [ 0.703685 0.538016 0.619843 ] [ 0.549773 0.384815 0.462686 ] [ 0.615185 0.037314 0.549773 ] [ 0.369843 0.288016 0.453685 ] [ 0.296315 0.038016 0.880157 ] [ 0.712686 0.365185 0.700227 ] [ 0.453685 0.369843 0.288016 ] [ 0.212686 0.134815 0.299773 ] [ 0.711984 0.046315 0.369843 ] [ 0.538016 0.619843 0.703685 ] [ 0.296315 0.961984 0.619843 ] [ 0.115185 0.462686 0.450227 ] [ 0.462686 0.450227 0.115185 ] [ 0.865185 0.799773 0.287314 ] [ 0.049773 0.115185 0.537314 ] [ 0.619843 0.296315 0.961984 ] [ 0.299773 0.787314 0.365185 ] [ 0.287314 0.865185 0.799773 ] [ 0.537314 0.049773 0.115185 ] [ 0.953685 0.130157 0.711984 ] [ 0.450227 0.884815 0.037314 ] [ 0.461984 0.880157 0.703685 ] [ 0.461984 0.119843 0.796315 ] [ 0.962686 0.049773 0.884815 ] [ 0.546315 0.130157 0.288016 ] [ 0.380157 0.796315 0.538016 ] [ 0.788016 0.046315 0.630157 ] [ 0.038016 0.880157 0.296315 ] [ 0.880157 0.703685 0.461984 ] [ 0.799773 0.712686 0.634815 ] [ 0.875 0.5 0.75 ] [ 0 0.75 0.125 ] [ 0 0.25 0.375 ] [ 0.25 0.375 0 ] [ 0.25 0.625 0.5 ] [ 0.625 0.5 0.25 ] [ 0.375 0 0.25 ] [ 0.5 0.25 0.625 ] [ 0.5 0.75 0.875 ] [ 0.75 0.875 0.5 ] [ 0.75 0.125 0 ] [ 0.125 0 0.75 ] [ 0.067668 0.19531 0.012918 ] [ 0.817668 0.237082 0.55469 ] [ 0.85047 0.291083 0.836766 ] [ 0.336766 0.35047 0.791083 ] [ 0.708917 0.663234 0.85047 ] [ 0.708917 0.336766 0.64953 ] [ 0.05469 0.682332 0.762918 ] [ 0.182332 0.737082 0.94531 ] [ 0.958917 0.10047 0.913234 ] [ 0.89953 0.586766 0.958917 ] [ 0.163234 0.64953 0.291083 ] [ 0.14953 0.208917 0.836766 ] [ 0.336766 0.64953 0.708917 ] [ 0.80469 0.487082 0.067668 ] [ 0.012918 0.067668 0.19531 ] [ 0.791083 0.663234 0.14953 ] [ 0.19531 0.012918 0.067668 ] [ 0.958917 0.89953 0.586766 ] [ 0.041083 0.39953 0.913234 ] [ 0.512918 0.432332 0.80469 ] [ 0.413234 0.458917 0.60047 ] [ 0.89953 0.413234 0.541083 ] [ 0.791083 0.336766 0.35047 ] [ 0.086766 0.458917 0.39953 ] [ 0.44531 0.682332 0.237082 ] [ 0.413234 0.541083 0.89953 ] [ 0.60047 0.413234 0.458917 ] [ 0.05469 0.317668 0.737082 ] [ 0.041083 0.60047 0.586766 ] [ 0.94531 0.817668 0.762918 ] [ 0.163234 0.35047 0.208917 ] [ 0.432332 0.19531 0.987082 ] [ 0.60047 0.586766 0.041083 ] [ 0.987082 0.432332 0.19531 ] [ 0.817668 0.762918 0.94531 ] [ 0.067668 0.80469 0.487082 ] [ 0.682332 0.762918 0.05469 ] [ 0.80469 0.512918 0.432332 ] [ 0.262918 0.55469 0.182332 ] [ 0.237082 0.55469 0.817668 ] [ 0.086766 0.541083 0.10047 ] [ 0.69531 0.487082 0.932332 ] [ 0.762918 0.94531 0.817668 ] [ 0.237082 0.44531 0.682332 ] [ 0.14953 0.791083 0.663234 ] [ 0.932332 0.30469 0.012918 ] [ 0.85047 0.708917 0.663234 ] [ 0.987082 0.567668 0.30469 ] [ 0.567668 0.69531 0.512918 ] [ 0.317668 0.737082 0.05469 ] [ 0.35047 0.791083 0.336766 ] [ 0.836766 0.85047 0.291083 ] [ 0.208917 0.163234 0.35047 ] [ 0.208917 0.836766 0.14953 ] [ 0.55469 0.182332 0.262918 ] [ 0.682332 0.237082 0.44531 ] [ 0.458917 0.60047 0.413234 ] [ 0.39953 0.086766 0.458917 ] [ 0.663234 0.14953 0.791083 ] [ 0.64953 0.708917 0.336766 ] [ 0.836766 0.14953 0.208917 ] [ 0.30469 0.987082 0.567668 ] [ 0.512918 0.567668 0.69531 ] [ 0.291083 0.163234 0.64953 ] [ 0.69531 0.512918 0.567668 ] [ 0.458917 0.39953 0.086766 ] [ 0.541083 0.89953 0.413234 ] [ 0.012918 0.932332 0.30469 ] [ 0.913234 0.958917 0.10047 ] [ 0.39953 0.913234 0.041083 ] [ 0.291083 0.836766 0.85047 ] [ 0.586766 0.958917 0.89953 ] [ 0.94531 0.182332 0.737082 ] [ 0.913234 0.041083 0.39953 ] [ 0.10047 0.913234 0.958917 ] [ 0.55469 0.817668 0.237082 ] [ 0.541083 0.10047 0.086766 ] [ 0.44531 0.317668 0.262918 ] [ 0.663234 0.85047 0.708917 ] [ 0.932332 0.69531 0.487082 ] [ 0.10047 0.086766 0.541083 ] [ 0.487082 0.932332 0.69531 ] [ 0.317668 0.262918 0.44531 ] [ 0.567668 0.30469 0.987082 ] [ 0.182332 0.262918 0.55469 ] [ 0.30469 0.012918 0.932332 ] [ 0.762918 0.05469 0.682332 ] [ 0.737082 0.05469 0.317668 ] [ 0.586766 0.041083 0.60047 ] [ 0.19531 0.987082 0.432332 ] [ 0.262918 0.44531 0.317668 ] [ 0.737082 0.94531 0.182332 ] [ 0.64953 0.291083 0.163234 ] [ 0.432332 0.80469 0.512918 ] [ 0.35047 0.208917 0.163234 ] [ 0.487082 0.067668 0.80469 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "a" { "source-value" 20.12679569 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.1830992883333336 "source-unit" "eV" } }