Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -82.8224 eV; ΔE = -1.5936 eV; symmetry: I4/mmm → P1
The input structure is shown below. The energy is -81.2289 eV. The structure is estimated to have I4/mmm symmetry.
LiTaOCl4 superionic conductor, I4/mmm, highest ionic conductivity (12.4 mS/cm) in LiMXCl4 family.
The relaxed structure is shown below. The energy is -82.8224 eV, which is -1.5936 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 94 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 = -82.8224 eV; ΔE = -1.5936 eV; symmetry: I4/mmm → P1