How to make Pd(111) super-cell (√3×√3)R30 via VESTA or Avogadro software?


1 Answer 1


This would be a pain to do in GUIs like VESTA and Avogadro. In ASE, this can be done just in one line by ase.build.fcc111_root:

from ase.build import fcc111_root
from ase.visualize import view

atoms = fcc111_root('Pd', root=3, size=(2,2,4), vacuum=5.)

enter image description here

You can then get the structure file, e.g. in .xyz format, simply by

from ase.io import write

write('Pd111.xyz', atoms)
  • $\begingroup$ Thank you so much Shaun Han $\endgroup$ Nov 28, 2023 at 14:05
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    $\begingroup$ @RubiAgrawal You can accept the answer if it helps $\endgroup$
    – Shaun Han
    Nov 28, 2023 at 14:45
  • $\begingroup$ Thank you @Shaun Han Can I ask about R30 notation what does it mean and if not added is the structure different or similar? $\endgroup$ Nov 28, 2023 at 15:00
  • $\begingroup$ @RubiAgrawal No the R30 notation is associated with root 3. You can check out this page to understand what these notations mean. $\endgroup$
    – Shaun Han
    Nov 28, 2023 at 15:20
  • $\begingroup$ Okey, thank you so much @Shaun Han $\endgroup$ Nov 28, 2023 at 16:15

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