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I am seeking guidance on how to generate a POSCAR file for a hypothetical monolayer with a hexagonal structure similar to MoS2. Can anyone provide me with a step-by-step procedure or recommend any software or tools that can assist me in this process? Any help or advice would be greatly appreciated. Thank you.

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    $\begingroup$ +1 Welcome to our forum! $\endgroup$
    – Camps
    Commented Feb 21 at 17:49

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I strongly advise using online databases/projects to obtain the CIF/POSCAR files.

One that I recommend is The Material Project:

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Here, you can search for materials information by chemistry, composition, or property:

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At the left menu, there is the option "Crystal Toolkit", where you can cut the crystal informing the Miller indexes.

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Also, you can download the CIF for the crystal, and then use programs like CIF2Cell to cut the crystal and create the desired supercell.

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    $\begingroup$ I understand that OP is asking for how to build a hypothetical structure, thus I think he/she needs the procedure on how to read and adjust a CIF file that could be obtained from the database you have mentioned, or how to create one from scratch. $\endgroup$ Commented Feb 22 at 0:49
  • $\begingroup$ yes i want to create a structure of a RhBr2 similar to MoS2.but its cif and POSCAR is not available $\endgroup$ Commented Feb 22 at 9:13
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    $\begingroup$ After downloading de CIF/POSCAR and create the slab, creating the hypothetical structure is straight forward: open the files in any text editor and change the atom labels. $\endgroup$
    – Camps
    Commented Feb 22 at 10:40
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    $\begingroup$ @FarahShehzadi, I am not sure what you mean by its similar to MoS2, do you mean it has the same space group? Anyhow, RhBr2 crystal structure can be found from other databases if you don't want to bother making your own file, check the following oqmd.org/materials/composition/RhBr2, at the end of this page you will find a list of the compounds with different space groups, check whether it has the one you are looking for. If you don't have access to that link then let me know. $\endgroup$ Commented Feb 22 at 10:41
  • $\begingroup$ Yes I aim to recreate a crystal structure with a hexagonal lattice and the same space group as MoS2. $\endgroup$ Commented Feb 22 at 12:47

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