1. Initialization: In this step a representative structure is generated, which contains a fixed concentration of mobile ions and vacancies (assuming a vacancy-mediated migration mechanism). These structures can be obtained from canonical Monte Carlo (CMC), grandcanonical Monte Carlo (GCMC) simulations, random structure generators , or other structural enumeration techniques. During the initialization, a tracker is also set, which keeps track of the migration observables, such as, the mean squared displacement (MSD) of the diffusing species, the location of the center of mass, D J ,