Using sorption module, I am calculating the adsorption isotherms of CO₂ on 6x2 rutile (110) surface to describe the amount of CO2 on TiO2 framework. (with total fugacity varying from 1 to 100 kPa). How to convert average loading per cell, for example got 12  obtained in this calculation to mol/gm.
For my system, No of atoms= 288 (O192Ti96)
Volume as given in properties= 9754
Average loading= 12
How to convert average loading per cell to mmol/gm