Atomistic details are valuable for better understanding and development of FIC solids . Molecular dynamics (MD) simulation has emerged as one of the first simulation methods for its ability to elucidate the underlying mechanisms at atomic level , as a complement to experimental probes, which are often difficult to implements. Silver iodide , β-alumina , and Na 1+x Zr 2 Si x P 3-x O 12 (NASICON) (0 ≤ x ≤ 3) are classic examples that show how MD studies predicted the experimental results. The technique has been successfully applied to a variety of oxide ion conductors as well . Recently, we developed an inter-atomic potential model for a family of fast ion conductors-A 2 M 2 TeO 6 (A = Li, Na, or K ; M = Ni, Zn, Co, or Mg) -to perform MD studies that represent the structural and dynamical properties reported in the experiments and present several interesting behaviors such as energy-driven or entropy-driven diffusion depending on the concentration of the mobile ions. Our previous work on A 2 Ni 2 TeO 6 (A = Li, Na, or K) showed how cationic distribution and the energy landscape vary with increasing inter-layer distance. The study also showed that ionic conductivity increases exponentially with increasing inter-layer distance. Moreover, the simulated cationic path in Na 2 Ni 2 TeO 6 has been experimentally confirmed . Accurately depicting microscopic physicochemical properties of materials that are beyond experimental reach requires the use of reliable potential parameters that can effectively reproduce the structural and transport properties determined by experiment. In this context, first-principles MD (FPMD) simulation, which reproduce forces on atoms precisely from electronic structure, plays a major role. However, FPMD is computationally extremely expensive and cannot deal with larger system sizes. Therefore, achieving accurate diffusion behavior is difficult because of low statistical accuracy. Thus, we rely on force-field-based MD simulations.