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I have a crystal structure, a B20 compound. I want to make an interface of that bulk compound with left and right-hand material. Is there any python code for writing such interfaces. or for writing super cell.

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    $\begingroup$ What do you mean by "I want to make an interface of that bulk compound with left and right-hand material"? $\endgroup$
    – Camps ♦
    Jun 8, 2021 at 19:42

1 Answer 1

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CIF2Cell

(only about generating supercells)

CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published in Computer Physics Communications 182 (2011) 1183–1186. Please cite generously.

You can download the code:

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