Orthorhombic RVEs were generated [see Fig. (b) and (c)], using optimized cell lengths from quantum dynamics simulations. The geometries of the inclusions were approximated by ellipsoids, with the same aspect ratios and volumes as the quantum inclusions. The ratios and volumes were determined using Bader analysis, as explained in Sec. 2.6. Symmetry allowed the simulation of just one-eighth of the full RVE [Fig.