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A .cif file can be used for multiple purposes and is a more generic format to store atomic data.

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    $\begingroup$ In what situation would you only have a CHGCAR file? Surely, if you have a CHGCAR, then you also have a CONTCAR or POSCAR or vasprun.xml or some other file that contains structural information rather than the charge density. Edit: Based on your other questions, it looks like you want a CIF with charge density information, but that is not practical. The whole point of a charge density is that it is a volumetric property. If you just want point charges, then you can calculate partial atomic charges (e.g. using the Bader method). $\endgroup$ Commented Jun 22, 2021 at 23:59
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    $\begingroup$ @AndrewRosen The reason why I want a cif file conversion for my CHGCAR file is because I want to voxelize my CHGCAR data. Do you suggest any other method to make this happen? $\endgroup$
    – Pranoy Ray
    Commented Jun 23, 2021 at 4:25
  • $\begingroup$ You can use Vesta to do that. BUT I think that conversion is meaningless. $\endgroup$
    – Jack
    Commented Jun 23, 2021 at 8:41

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While a CIF is not a suitable file format for handling volumetric charge density data, you may find Henkelman's chg2cube.pl script to achieve what you're looking for. It will convert a VASP CHGCAR file into a Cube format, the latter of which many programs can also read and is fairly easy to understand.

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