Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -37.4180 eV; energy change = 0.0000 eV; symmetry: P-1 → P-1
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Relax a crystal structure with animation
Li3ScBr6 — MatCascade final-97 candidate agm006016489
Li3ScBr6 (P-1, 10 atoms) — top halide candidate agm006016489 from the MatCascade final-97 SSE list (Du et al., arXiv:2608.25592, repo github.com/dhw059/MatCascade). Downloaded verbatim from the repo data/structures/final_97/. Validated with pymatgen: reduced formula Li3ScBr6, spacegroup P-1 at symprec 0.01 and 0.1 (matches the paper's spg=2), min pair distance 2.55 A, density 3.02 g/cm3, fully ordered.
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