Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -72.2194 eV; ΔE = -0.5854 eV; symmetry: I4/mmm → I4/mmm
The input structure is shown below. The energy is -71.6341 eV. The structure is estimated to have I4/mmm symmetry.
LiNbOBr4 structure, I4/mmm, Br-substituted LiMXCl4 variant.
The relaxed structure is shown below. The energy is -72.2194 eV, which is -0.5854 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 = -72.2194 eV; ΔE = -0.5854 eV; symmetry: I4/mmm → I4/mmm