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

1. CIFs includes the materials ".cif" files

2. IAST-zeo++ summarizes the materials' physical data such as density, void fraction, pore volume (based on CO2) and heat capacity 

3. IAST-Input summarizes the materials' adsorption data such as Henry coefficient, theoretical saturation uptake, and isotherm data
   (pressure, uptake and heat of adsorption) at the reference temperature (25 degrees Celsius)

4. Data_CO2_0, Data_CO2_50 and Data_CO2_150 have the CO2 isotherm data for the subset of 15 structures at 0, 50 and 150 degrees Celsius respectively

5. Data_N2_0, Data_N2_50 and Data_N2_150 have the N2 isotherm data for the subset of 15 structures at 0, 50 and 150 degrees Celsius respectively

6. Binary_Error has the relative errors between IAST and DSL at the different conditions of temperature, pressure and composition for the subset of 15 structures

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

8. DSLC/CH-Fit has the materials' fitting parameters for the computational data without and with the Henry regime respectively (0s indicate that the fitting has failed)

9. DSLE/EH-Fit-xmbar 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)

10. 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)

11. BinaryDataPP/NG/CS have the binary GCMC data used in the SI for the different case studies (CF-PP, NG-PP, CS)

12. run_IsothermCO2/N2 are the AiiDA run files to generate pure component isotherms. They include all the necessary input.

13. run_Binary is the AiiDA run file to compute binary data. It includes all the necessary input.