The DFT calculations were performed within generalized gradient approximation (GGA) level of theory using Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with DFT-D3(BJ) dispersion corrections. We use GTH pseudopotentials, and DZVP-MOLOPT-SR contracted Gaussian with an auxiliary plane wave basis set. Since the phonon calculation procedure relies on the assumption that the structures are at the minimum energy configurations that are consistent with the quantum or classical mechanical method used to describe the potential energy surface of the material. Therefore, in the DFT calculations, we use a tight optimization setting of that is described in SI to avoid negative frequencies.