<p>This dataset supports the theoretical investigation reported in the manuscript "Exceptionally high carrier mobility in hexagonal diamond". Based on first-principles analyses of the electronic structures, carrier mobilities, and electron-phonon coupling mechanisms in both cubic diamond and hexagonal diamond, this work demonstrates high carrier mobility in the heaxagonal phase and elucidates its physical origins. The dataset includes relevant data files for geometry optimisation, phonon dispersion, dynamical quadrupole tensors, G<sub>0</sub>W<sub>0</sub> quasiparticle bands, and carrier mobility calculations. </p>
