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Calculate determined track direction of s, p or d (include atoms without spin ) band centers from VASP DOSCAR files using python 3.Bug fixed of d-band-center.py ref 'https://github.com/hitarth64/d-band-center'
This repository contains the structure of various Lithium polysulfides molecules. The structures are provided in CIF, XSF, POSCAR-(VASP), and Quantum Espresso input formats for compatibility with different computational chemistry and materials science packages