Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -253.9836 eV; energy change = -337.9755 eV; symmetry: Pmn2_1 → P2_1
Experimentally designed crystal asking for composition, space group, lattice params, and wyckoff positions from an LLM (Gemini 2.5 Pro here, thinking turned on)