Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -108.0072 eV; ΔE = -0.3828 eV; symmetry: P6_3/mmc → P6_3/mmc
The input structure is shown below. The energy is -107.6244 eV. The structure is estimated to have P6_3/mmc symmetry.
Clean TiMn₂ C14 Laves phase (P6₃/mmc, No. 194) with c-lattice scaled to c/a=1.60. Built from ICSD-anchored Wyckoff positions: Ti at 4f (1/3,2/3,0.0617), Mn at 2a (0,0,0) and 6h (-0.17, -0.34, 0.25). Anti-ferromagnetic ground state. Discriminator test CIF for Orb v3 symmetry erasure characterization — tests whether c/a departure triggers P6₃/mmc→P1 collapse.
The relaxed structure is shown below. The energy is -108.0072 eV, which is -0.3828 eV lower than the starting energy. Optimization was performed with the following parameters: fmax=0.03 eV/Å, max_steps=400, cell + ionic relaxation.
The trajectory is a list of 17 frames, each with 12 atoms. You can use this file for further analysis with ASE or other tools.
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Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -108.0072 eV; ΔE = -0.3828 eV; symmetry: P6_3/mmc → P6_3/mmc
Clean TiMn₂ C14 Laves phase (P6₃/mmc, No. 194) with c-lattice scaled to c/a=1.60. Built from ICSD-anchored Wyckoff positions: Ti at 4f (1/3,2/3,0.0617), Mn at 2a (0,0,0) and 6h (-0.17, -0.34, 0.25). Anti-ferromagnetic ground state. Discriminator test CIF for Orb v3 symmetry erasure characterization — tests whether c/a departure triggers P6₃/mmc→P1 collapse.