output - molcules/unit cell - IMPORTANT

[Nourissa]

in the output folder the parameter Molecules per unit cell, does it mean the unit cell we assigned in the beginning of simulation ex( 4 2 2 ) or the simplest unit cell which is (1 1 1).

I want to know if I need to do further calculation to match the exp or this is the final value

[David Dubbeldam]

'Molecules per unit cell' is the the number of molecules in the 1x1x1 system.
Often experiments uses mol/kg. RASPA prints out als other units like mg/g.