POSCAR single layer phosphorene

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POSCAR single layer phosphorene

Postby vasp_user000 » Mon Jul 08, 2019 5:54 pm


I have a cif file of black phoshorous and I need to make a POSCAR containing single layer phosphorene.
Could you please advise me how to make the single layer phosphorene from the cif file?

Thank you
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Re: POSCAR single layer phosphorene

Postby aohara » Thu Jul 11, 2019 6:46 pm

One of the most straightforward ways to do this is to use a program like VESTA (http://jp-minerals.org/vesta/en/) which is freely available. This will read in a cif file and allow you to export it in the POSCAR format. The program will also allow you to manipulate the structure (make supercells, defects, etc), plot charge densities, amongst other things.
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