This process began by generating a velocity ensemble mimicking thermal atomic vibrations at 400 K, using a Gaussian probability distribution. The velocity-Verlet integration algorithm, with a 1 fs timestep, was utilized for the successive numerical integration of Newton's equa-tions of motion. We attained equilibrium at 400 K over 30 ns using the isothermal-isobaric (NPT) ensemble method, incorporating Nose-Hoover thermostat and barostat algorithms.