The change in the total energy for HSE06 geometry relaxations of structures I IV plotted as a function of the AIMD simulation time. Red dots correspond to the structures in b and c, with grey dots indicating additional relaxed structures ( Methods ). Green, blue and orange circles show Li +, Mn and lattice O ions, respectively. Red circles show O atoms in O O dimers. Blue shading shows the MnO 6 octahedra.
