To account for periodic boundary conditions, feature extraction is performed for all atoms within a 1×1×1 computational cell at the centre of a 3×3×3 supercell.

[sharma1420]

May you please help me how I can use Pymatgen to address my following query ;

I want to extract various features for a unit cell (1x1x1) located at the supercell's centre (3x3x3); I extracted a feature for the supercell by using supercell.make_supercell(supercell_dim), but to account for periodic boundary conditions, I want to extract the same feature for a unit cell at the supercell's centre.

I am not able to extract the same for this unit cell.

For example, to calculate ANION FRAMEWORK COORDINATION, I did it for a 3x3x3 supercell. However, I want to calculate for the anions in the unit cell only, as mentioned above, but neighbours can be in the supercell while coordination the calculation.

For reference, my code for AFC and structure file: gh-2984.zip