Data for 'Understading Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7: Computational Insights'

Contents of the repository:

• surface_slabs - relaxed and unrelaxed surface slabs
• bulk_structures - relaxed and unrelaxed bulk structures
• relax_sample_input - sample INCAR and KPOINTS used for relaxation
• csv files contain surface energies and energies for band alignment of surfaces.