Finally, in ref. , the Li3-xIn1-xZrxCl6 substitution series is investigated by ab initio molecular dynamics simulations. An increase in conductivity from 1.2 to 22 mS/cm has been found for a Zr concentration of 25%. These simulations reproduce published experimental trends as well as the trends found in the present work, albeit with a larger magnitude and high error bar for the tracer diffusion coefficient, probably because of the challenge of simulating such disordered materials (i.e. featuring partially occupied and/or shared atomic positions) with the number of atoms that are usually simulated by ab initio methods.