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DOI

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.