Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -75.9689 eV; ΔE = -0.3170 eV; symmetry: I4/mmm → I4/mmm
The input structure is shown below. The energy is -75.6518 eV. The structure is estimated to have I4/mmm symmetry.
LiNbOCl4 superionic conductor structure, I4/mmm, 1D chains of NbO2Cl4 octahedra. From Jun/Ceder Matter 2025 LiMXCl4 family.
The relaxed structure is shown below. The energy is -75.9689 eV, which is -0.3170 eV lower than the starting energy. Optimization was performed with the following parameters: fmax=0.05 eV/Å, max_steps=400, cell + ionic relaxation.
The trajectory is a list of 13 frames, each with 16 atoms. You can use this file for further analysis with ASE or other tools.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -75.9689 eV; ΔE = -0.3170 eV; symmetry: I4/mmm → I4/mmm