The diffusion mechanism of Li 3 N in the normal regime has been extensively studied using classical Molecular Dynamics (MD) , ab initio Molecular Dynamics (AIMD) , and non-equilibrium MD . The diffusion mechanism in the superionic regime, however, remains unclear. Studying the dynamics of superionic solid electrolytes both above and below their superionic transition temperature using computer simulation presents a challenge for two reasons. Firstly, conduction mechanisms in the superionic regime are often complex , and can be sensitive to the exact chemistry of the material under consideration. Therefore, simulation methods that can accurately predict diffusion behaviour in the superionic phase should be used, even when there is a lack of experimental data for parameterisation. Secondly, ionic conductivities in the superionic and normal regimes can differ by several orders of magnitude, requiring different simulation timescales to reach long-time diffusive behaviour in each case.