Li3YCl6 (best of 5 space groups, final: C2/m #12, optimized: 401 steps, cell relaxed, symmetry refined)
Phase diagram of Li3YCl6 with Orb v3 conservative inf MPA; eabovehull: 0.023545 eV/atom; predicted_stable: True
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.
GGen generative structure search discovered thermodynamically stable C2/m and Cm polymorphs for Li₃YCl₆ and Li₃InI₆ that Orb v3 relaxation alone could not find. Two of five Li₃MX₆ compounds moved from metastable to on-hull; the other three collapsed to P1.