AIMD simulations were performed on 8×8×1 supercell and 2×2×1 Γ-centered k-points grid with a time step of 1 and 3 fs within the NPT ensemble (constant particle, pressure, and temperature) at different temperatures from 200 K to 2000 K. The convergence criteria to calculate energies for DFT calculations is 10 -6 eV for each step. Different temperatures in AIMD simulations enable us to have diverse structures that correspond to each phonon mode. On the other hand, to avoid overfitting, none of the supercell structures from 2 nd and 3 rd order IFCs mentioned in the previous subsection were used in the training datasets.