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RASPA => Output files => Topic started by: Nourissa on April 21, 2022, 12:03:20 PM

Title: output - molcules/unit cell - IMPORTANT
Post by: Nourissa on April 21, 2022, 12:03:20 PM

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

Title: Re: output - molcules/unit cell - IMPORTANT
Post by: David Dubbeldam on May 27, 2022, 01:55:58 PM

'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.