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Update README.md
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@brlec
brlec authored Jul 16, 2021
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# 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
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