Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -67.6053 eV; ΔE = -9.9086 eV; symmetry: I4/mmm → P1
The input structure is shown below. The energy is -57.6967 eV. The structure is estimated to have I4/mmm symmetry.
LiNbSCl4 structure, I4/mmm, S-substituted LiMXCl4 variant for soft cradle effect comparison.
The relaxed structure is shown below. The energy is -67.6053 eV, which is -9.9086 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 68 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 = -67.6053 eV; ΔE = -9.9086 eV; symmetry: I4/mmm → P1