This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• O-O_2hole.xyz: The relaxed atomic structure of the O-O peroxy linkage induced by the addition of two holes into the bulk model.
• Oi_-2.xyz: The atomic structure of a defect-free substoichiometric oxide obtained after carrying out MD simulations for the bulk model with the addition of an O2- ion.
• am-Al2O3_VO_2.xyz: The atomic structure of a defect-free substoichiometric oxide achieved after performing an annealing cycle using MD simulations for the bulk model with an O2- ion removed.
• am-Al2O3_bulk_model.xyz: The atomic structure of the bulk amorphous Al2O3 model constructed through the melt-and-quench method [D. Colleoni, G. Miceli, and A. Pasquarello, Appl. Phys. Lett. 107, 211601 (2015)]. This model contains 160 atoms, with the lattice parameters of 11.47, 11.24, and 12.78 angstrom in the x, y and z direction, respectively.
• Oi_0_type1.xyz: The relaxed atomic structure of an O-O peroxy linkage formed upon the insertion of a neutral interstitial oxygen atom. In this configuration, the two O atoms in the peroxy linkage are bonded to different Al atoms.
• Oi_0_type2.xyz: The relaxed atomic structure of an O-O peroxy linkage formed upon the insertion of a neutral interstitial oxygen atom. In this configuration, the two O atoms in the peroxy linkage form one bond to the same Al atom.
• README.txt: Description of the file contents.