Charge-resolved oxygen-vacancy pairing in monoclinic HfO2: structures, energies, electrostatic potentials and analysis scripts

Structures, total energies, atomic electrostatic potentials, finite-size correction terms, machine-learning-potential energetics and analysis scripts for a charge- and Fermi-level-resolved first-principles study of oxygen-vacancy pairing in monoclinic HfO2. Contents: the symmetry-complete enumeration of the 78 divacancy classes (and charge-decorated counts) of the 96-atom supercell; an anisotropic point-charge model of the screened repulsion and of the periodic-image error; a two-centre extension of the Kumagai-Oba finite-size correction with a non-interacting-limit test; GPAW/PBE defect calculations for both oxygen sites in charge states 0, 1+ and 2+ and for two divacancy classes in charge states 0 to 4+; MACE-MP-0 energetics for all 78 neutral divacancy classes; and the scripts that regenerate every value reported in the associated article. Running "bash reproduce.sh analysis" on a clean copy reproduces the derived results byte for byte. Every file and field is documented in DATA_DICTIONARY.md. Code is released under the MIT licence; data files are released under CC BY 4.0.