DFT-MD calculations were restarted from the relaxed structure generated by CMD-Du to obtain the training dataset for NNP. A training dataset with four different temperatures (300, 1000, 2000, and 3000 K) was prepared for DFT-MD calculations. All DFT-MD calculations were performed with the Vienna Ab initio Simulation Package 70-72 using the projector augmented-wave method and plane wave basis. The energy cutoff for the plane wave basis and the energy convergence criterion for the self-consistent field cycles were 600 eV and 1×10 -6 eV, respectively. We applied the Perdew-Burke-Ernzerhof (PBE) version of the generalized gradient approximation modified for solids (PBE-sol) to describe the exchangecorrelation energy. The k-points sampling was set to 1 × 1 × 1 with the Monkhorst-Pack grid, and atomic motions were updated using the Verlet algorithm with a time step of 2 fs.