a slow decay or what is referred to as long-time tail that includes large fluctuations in the calculated electrical conductivity at long times . The plot of the logarithm of σT versus the inverse temperature (1000/T ) is displayed in Figure . The simulated result displays a straight line indicating Arrhenius behavior, whereas the experimental result shows a deviation from linearity at high temperature, possibly because of a phase transition. The activation energy can be calculated from the slope of the straight line according to Eq. 3. The activation energy of Na 2 LiFeTeO 6 is found to be 0.54 ± 0.02 eV from the MD simulation, whereas 0.48 eV is reported from the experimental study . Therefore, we conclude that the present MD simulation model successfully represents the structural (framework octahedral orientation and radial distribution functions) and dynamical properties of Na 2 LiFeTeO 6 with reasonable experimental agreement.