Symmetry-Resolved Electric-Field-Gradient Datasets for TiO₂, SnO₂ and MgO

This repository contains first-principles electric-field-gradient (EFG) datasets calculated using the Vienna Ab initio Simulation Package (VASP) for TiO₂, SnO₂ and MgO. The data support the analysis presented in the associated manuscript. The calculations sample symmetry-adapted two-dimensional control spaces used to investigate the eigenvalue and principal-axis structure of the EFG tensor. The TiO₂ and SnO₂ datasets contain calculations in the (B_{1g})–(B_{2g}) control plane. For SnO₂, both an extensive scan and a higher-resolution zoomed scan around the relevant tensor degeneracy are provided. The MgO datasets contain scans over several pairs of symmetry-adapted strain components, including (E_g), (A_{1g}) and (T_{2g}) components. For each control-space scan, the repository provides two forms of the EFG data: 1) efg_raw_data_*.csv: Cartesian components of the symmetric EFG tensor before diagonalization, including (V_{xx}), (V_{yy}), (V_{zz}), (V_{xy}), (V_{xz}) and (V_{yz}), together with the corresponding control or strain parameters. 2) efg_diagonalized_data_*.csv: diagonalized EFG data containing the ordered principal components (V_{11}), (V_{22}) and (V_{33}), the EFG asymmetry parameter, and the corresponding control or strain parameters. The directory field records the identifier of the underlying VASP calculation from which each data point was obtained. These datasets provide the numerical data underlying the tensor-eigenvalue, degeneracy and principal-axis analyses presented in the manuscript and allow the results to be examined both before and after diagonalization. Full computational details, including the VASP calculation settings, structural models and convergence parameters, are provided in the Methods section of the associated manuscript.