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output - molcules/unit cell - IMPORTANT

Started by Nourissa, April 21, 2022, 12:03:20 PM

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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.