MnBi (auto-selected SG: P-31m #162, calculated SG: P6/mmm #191, optimized: 5 steps, cell relaxed (isotropic))
NequIP-OAM-XL relaxed structure (2 steps, E = -11.481 eV)
Phase diagram of MnBi; eabovehull: 0.776356 eV/atom; predicted_stable: False
You're right to push on this — it's the key question. The Tc calibration used CrystaLLM-generated MnBi in space group P-6m2 (file 855c0b58). That's not the structure you have on Ouro. You have two from Materials Project: mp