Although the convergence energy of the self-consistent field (10 -4 eV) is not very strict, we adopted this value to converge the calculation in a realistic time for creating the exhaustive database. To confirm the accuracy of the present simulation, we performed additional calculations for M-NiO2 (O4structure in Figure ) and M-NbSe2 (T4-tstructure in Figure ) with convergence energies set to 10 -6 eV (namely two orders of magnitude striker than the normal condition) and compared the results, as shown in Figure . Based on the fact that there was no significant difference in the total energies, it can be concluded that the present condition is accurate enough for the present study.