Dataset exploring the use of quasi-harmonic approximation to understand the thermal properties of Bi2Se3

This data set contains input and output files for DFT calculations on Bi2Se3 for a number of different fixed unit cells with calculations performed using VASP and Phonopy. At each fixed volume, optimisations and phonon calculations have been performed. These have been used to understand the thermal properties of the material using the quasi-harmonic approximation.