1. Department of Theoretical and Computational Molecular Science; Institute for Molecular Science; Myodaiji Okazaki 444-8585 Japan
2. Elements Strategy Initiative for Catalysts and Batteries (ESICB); Kyoto University; Katsura Kyoto 615-8520 Japan
3. Institut de Physique et Chimie des Matériaux de Strasbourg UMR 7504; University of Strasbourg and CNRS; 23 rue du Loess 67034 Strasbourg France