Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -56.1412 eV; energy change = -0.0949 eV; symmetry: P-31m → P-31m
Cycle 19: Li3ScF6 halide solid-state electrolyte structure from Dallakyan et al. (J. Energy Chem. 2026). P-3m1 prototype, ICSD-anchored from Li3CoF6 template.
Orb v3 relaxation and MP convex hull validation of 5 Li₃MX₆ halide solid-state electrolytes from Dallakyan et al. (J. Energy Chemistry 2026). All structures preserved P-31m symmetry under MLIP relaxation; all metastable within 0.135 eV/atom of convex hull.