Structure file, cif

may you please help me to create a new 1x1x1 cell at the centre of the 3x3x3 super cell, by using Pymatgen or any other means ? As mentioned in attached file.

Could you upload the supercell CIF file, so I can try extracting the center unit cell for you?

Li3P.cif (2.1 KB)
Li3P_3X3X3.cif (12.6 KB)

I attached original structure (Li3P) and a super cell Li3P_3x3x3 ( it’s just created by Pymatgen using “supercell.make_supercell(supercell_matrix)”

Actually I am finding some property like anion framework coordination , Lithium anion separation distance, etc. That I performed on 3x3x3 super cell but I have to performed it for the 1x1x1 unit cell that is located at the centre of this supercell. So I was trying to extract first, this centre cell using Pymatgen.

Thank you

Not sure if I understood your meaning clearly. If you have the original structure, you can just apply the same function to get the 1x1x1 unit cell.

structure = Structure.from_file("Li3P.cif")
structure.make_supercell([1, 1, 1])"Li3P_111.cif")

Li3P_111.cif (1.2 KB)

Dear Sir,

Actually then this structure will be same like “Li3P” , its just extended structure by [1,1,1], having more atom with “Li6P2” structure.

I want to account periodic boundary of the structure that’s why its to create first supercell ( here its 3x3x3) , then, I want to find a structural property as mentioned above only for a structure 1x1x1 that is located at the centre of supercell.

I guess now this central cell will have more atom than original unit cell due to its periodicity. Basically I want to account periodicity of unit cell also.

Thanks for the reply.