Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -26.2462 eV; energy change = -0.5830 eV; symmetry: P-31m → P-31m
Cycle 19: Li3InI6 halide solid-state electrolyte structure from Dallakyan et al. (J. Energy Chem. 2026). C2/c prototype, ICSD-anchored from Li3CoF6 template.
Phonon band structure with Orb v3 conservative inf MPA (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.03 THz
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.
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.