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3:08 AM
thaw
 
 
9 hours later…
12:19 PM
posted on November 14, 2022 by IZugec

I have an input file of molecular crystals in which I have the formula of the crystal, and then a value for how much this formula repeats itself in the unit cell. For example formula C6H8O2 Z 2 which is proceeded by the positions of the atoms. There are naturally 32 positions and when I try to create atoms object from this formula given the positions it gives me error that 32!=

 

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