Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -72.0500 eV; ΔE = -9.6806 eV; symmetry: I4/mmm → P1
The input structure is shown below. The energy is -62.3694 eV. The structure is estimated to have I4/mmm symmetry.
LiTaSCl4 structure, I4/mmm, S+Ta variant of LiMXCl4 superionic conductor family.
The relaxed structure is shown below. The energy is -72.0500 eV, which is -9.6806 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 50 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 = -72.0500 eV; ΔE = -9.6806 eV; symmetry: I4/mmm → P1