A full periodic supercell was constructed by replicating the experimentally obtained CIF file four times along both the X and Y axes, as shown in Fig. . This ensured that the supercell dimensions of 3.6 nm × 3.5 nm × 3.9 nm were slightly larger than twice the cutoff distance of 17 Å for both Lennard-Jones and Coulombic interactions. The supercell underwent energy and force minimizations, including volumetric relaxation.