This "README" file describes the data uploaded on the Materials Cloud Archive.

1. "/CIFs" includes the materials ".cif" files

2. "physical.csv" summarizes the materials' physical data such as density (g/cm^3), cell volume (A^3) and heat capacity (J/(g.K)). Also, it summarizes the properties that depend on 
   the guest molecule such as the accessible and inaccessible pore volumes (cm^3/g) and void fractions (-)       

3. "adsorption.csv" summarizes the materials' adsorption data for CO2 and N2 such as Henry coefficient (mol/(kg.Pa)), theoretical saturation uptake, and pure component isotherms
   (pressure, uptake and heat of adsorption) at the reference temperature (25 degrees Celsius). Pressure values (bar), uptake values (mol/kg), heat of adsorption values (kJ/mol)

4. "adsorption-Ts.csv" summarizes the CO2 and N2 isotherm data for the subset of 50 structures at 50, 75, 100 and 125 degrees Celsius respectively.
   Henry coefficient values (mol/(kg.Pa)), pressure values (bar), uptake values (mol/kg), heat of adsorption values (kJ/mol) and temperature values (K)

5. "adsorption-xmbar.csv" has the materials' isotherm data at the reference temperature (25 degrees Celsius) after removing the data below the pressure threshold "x". 

6. "dslc/h-parameters.csv" has the materials' fitting parameters for the computational data without and with the Henry regime respectively (0s indicate that the fitting has failed).
   uptake values (mol/kg), heat of adsorption values (J/mol) and equilibrium constant values (1/bar)

7. "dsle/h-parameters-xmbar.csv" has the materials' fitting parameters for the computational data without and with the Henry regime respectively after removing the data below the
   pressure threshold "x" (0s indicate that the fitting has failed). uptake values (mol/kg), heat of adsorption values (J/mol) and equilibrium constant values (1/bar)

8. "gcmc-binary-x" has the materials' GCMC binary data for the three case studies "x" (CF-PP, NG-PP, CS). Uptake values (mol/kg), heat of adsorption values (kJ/mol)

9. "/Process-KPIs" includes the files with the key performance indicators for the different case studies (CF-PP, NG-PP, CS) and different thermodynamic strategies (IAST and DSL)

10. "pci_co2/n2.py" are the AiiDA run files to generate pure component isotherms. They include all the necessary input

11. "binary.py" is the AiiDA run file to compute binary data. It includes all the necessary input