1. Institute of Energy and Climate Research (IEK-13), Forschungszentrum Jülich, Wilhelm-Johnen-Straße, Jülich 52425, Germany
2. Chair of Theory and Computation of Energy Materials, Faculty of Georesources and Materials Enginering, RWTH Aachen University, Intzestrasse 5, Aachen 52072, Germany
3. JARA Energy & Center for Simulation and Data Science (CSD), Jülich 52425, Germany