Starting from these pre-equilibrated structures, AIMD simulations were conducted with the CP2K program package 57 version 9.1, using the generalized gradient approximation revPBE DFT functional incorporating the D3 dispersion correction. The potential energy of core electrons was substituted with GTH pseudopotentials, while valence electrons were described using the triple-ζ basis set TZV2P with polarization functions. The auxiliary plane wave basis set in the Gaussian Plane Wave Method (GPW) method was used with a cutoff of 400 Ry. The equilibration of all systems was performed using AIMD Langevin dynamics for a minimum of 10 ps with a damping constant of γ = 0.02 ps -1 , with the temperature maintained at 310 K using a global CSVR thermostat with a time constant of 1 ps. To enhance sampling, twenty 100 ps parallel AIMD simulations were conducted in the NVT ensemble, resulting in an overall AIMD simulation time of 2000 ps used for structural analyses. All simulation data can be found at (DOI: ).