This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• cifs_cellopt.zip: CIF files with DFT-optimized coordinates/unit cell and atomic DDEC charges.
• cofs_export_v2.aiida: AiiDA provenance graph exported using aiida-core 0.12.3
• workchains.zip: AiiDA workchains for:

1. DFT-optimization (three stages protocol) and DDEC charges evaluation
2. Calculation of CO2 and N2 isotherms
3. Evaluation of minimal CO2 parasitic energy for post combustion