Phonon band structure with Orb v3 conservative inf MPA (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.02 THz

Phase diagram of Li3InI6 with Orb v3 conservative inf MPA; eabovehull: 0.018657 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.

Phonon band structure with Orb v3 conservative inf MPA (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.02 THz

Phase diagram of Li3InI6 with Orb v3 conservative inf MPA; eabovehull: 0.018657 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.