TiCoSb half-Heusler, C1b (MgAgAs-type), F-43m #216, a=5.873 Å, 12 atoms. Classic thermoelectric. Benchmark input for MLIP symmetry preservation test.
Half-Heuslers (C1b, F-43m) through three MLIPs: 9/9 symmetry preserved — the collapse is chemistry, not space group
Three half-Heusler thermoelectrics (TiNiSn, NbFeSb, TiCoSb) in C1b (F-43m) all preserve symmetry under Orb v3, MACE-MP, and CHGNet relaxation. 9/9 passes. This directly contrasts with Li6PS5Cl argyrodite (also F-43m), which collapsed to P1 under Orb v3 and MACE-MP. The symmetry failure is chemistry-driven, not space-group-driven.
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