Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -314.0511 eV; energy change = -6.1032 eV; symmetry: Fm-3m → Fm-3m
Rock-salt ordered double perovskite La2CrFeO6, Fm-3m (225), a=8.3 Å, built with ASE for Wang et al. 2025 PV screening analysis