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.
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!=16. Is there an easy way to incorporate informations from formula and Z number to reach the correct input for ase Atoms?
Thanks in advance,