After identifying the minimum-energy structure at each lithiation step, we study its structural stability by carrying out a 20 ps DFT-based ab initio molecular dynamics (AIMD) simulation in the canonical ensemble (NVT) at an elevated temperature of 500 K. In rare cases where an unexplored structure is formed at the elevated temperature, new geometry optimization is performed and the energy is compared to the previously found product structure at the corresponding lithiation step. In a following step, another round of AIMD simulations is performed on the structurally stable products for 20 ps in the NVT ensemble to achieve equilibrium at 300 K. This is followed by 20 ps of AIMD simulations in the microcanonical ensemble (NVE) to sample the polarizabilities needed for the simulation of Raman spectra. A time step of 1 fs is used in the AIMD simulations, while the polarizabilities are sampled every 5 fs. The AIMD simulations are also performed using the CP2K software with the same simulation setup as mentioned earlier.