Geometries corresponding to different single polaronic states considered in the paper: single_polaron_P1.xyz single_polaron_P2.xyz single_polaron_P3.xyz single_polaron_P4.xyz Geometries corresponding to different double polaronic states considered in the paper: double_polaron_B1.xyz double_polaron_B2.xyz Nudged Elastic Band Path between the pristine neutral cell and the single polaron configuration P1: NEB_path.xyz Molecular dynamics trajectories with varying fractions of the electron used for the thermodynamic integration: TI_0electron.xyz TI_0.5electron.xyz TI_0.7electron.xyz TI_0.8electron.xyz TI_0.9electron.xyz TI_1electron.xyz