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