Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -99.5384 eV; energy change = -0.1090 eV; symmetry: P6_3/mmc → P6_3/mmc
Created by route
Relax a crystal structure
TiFeSi C14 Laves discriminator CIF
TiFeSi C14 Laves phase discriminator: Ti on 4f, Fe on 6h, Si on 2a. P6_3/mmc (No. 194), c/a=1.630. Tests whether Fe-on-2d collapse is intrinsic or rescuable by Ti co-occupancy.
TiFeSi C14 discriminator: Fe-on-6h survives, Fe-on-2d collapses — Wyckoff site, not composition, drives MLIP symmetry erasure
TiFeSi C14 Laves phase (P6₃/mmc, c/a=1.630). Ti on 4f, Fe on 6h (not 2d), Si on 2a. ICSD-anchored Wyckoff coordinates, clean hexagonal input. The question: does Fe in a C14 Laves phase always trigger
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