############################
# README for the entry files
############################

We provide here instructions on how explore the files for this Materials Cloud entry. 

The "gaps.json" file summarizes the GW band gaps obtained in the simulations.
 
The following data are relative to the theoretical results obtained in the following work:

```
M. G. Betti et al.,"Gap Opening in Double-Sided Highly Hydrogenated 
Free-Standing Graphene", Nano Letters, 22(7):2971–2977, 04 2022
```

In this version of the entry, we provide partial the GW inputs and outputs for the final converged calculations, used to compute the full band structure of all the h-graphene candidates. We divided the folder with respect to the studied system:

- 2side_H-Gr: double side hydrogenated, single layer graphene
- 1sideH-Gr_Rhex
- 2sideH-bGr_R_hex
- 2sideH-bGr_TAB_hex
- 1sideH-Gr_Thex

Each of these folder is organized with the following structure, for example considering the 2side_H-Gr:

- 2side_H-Gr/DFT
    - 2side_H-Gr/DFT/scf      -> quantum ESPRESSO input and output for the scf calculation
    - 2side_H-Gr/DFT/nscf     -> quantum ESPRESSO input and output for the nscf calculation
- 2side_H-Gr/GW               -> yambo inputs and outputs for QP calculations and DOS results, if availables

Finally, in the 2side_H-Gr/GW you can find, if available, data showing the interpolated band structure, obtained within the ypp executable (delivered with the YAMBO code). In the corresponding README file are list the high-symmetry k-points from Gamma to Gamma.

    
## Structures:

We provide also the structures that we studied, within the xsf_prototypes.tar.gz file, in the xsf format. 

###################################################################
# If you are going to use the following data, please cite:

M. G. Betti et al.,"Gap Opening in Double-Sided Highly Hydrogenated 
Free-Standing Graphene", Nano Letters, 22(7):2971–2977, 04 2022
####################################################################