Update README.md

SMTG-Bham · Jul 16, 2021 · de25562 · de25562
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-# La5Ti2AgS5O7-La5Ti2CuS5O7
-Data for 'Understading Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7: Computational Insights' 
+# 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.