I want to create a POSCAR or CIF file file for the monolayers with the data mentioned in the table below :

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Knowing that the spacegroup is : R-3 (148)

Could you please create the POSCAR/CIF for these 3 monolayers and show me the way you did it?

Reference paper : https://doi.org/10.1103/PhysRevB.103.075433


1 Answer 1

  • MoI3:

Ref: http://www.2dmatpedia.org/2dmaterials/doc/2dm-699

Monolayer MoBr3 and MoCl3 can be obtained by modifying the structure of MoI3 with the provided parameters.

  • 2D materials database:

Ref: http://www.2dmatpedia.org/query?collection=2dmaterials&search_string=top-down

  • Related:

Reliability about the predicted two-dimensional crystal structures based on DFT high-throughput calculation?


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