posted on 2025-10-22, 12:07authored byYuelong Ding, Haoyu Wang, Wenwen Cui, Jian Hao, Shicong Ding, Jingming Shi, Yinwei Li
Its contains the structural parameters, Bader charges, phase diagram of Mn-O-H system, enthalpy differences, electron localization functions (ELFs), band gap as a function of pressure, mean squared displacements (MSDs), atomic trajectories, and the radial distribution functions (RDFs)