Cif file of VS2

[abhishek77492652]

Hello sir,
please provide me the cif file of VS2 in 2-H phase .

[Petr Khomyakov]

You can build it using the MoS2 structure (added to Stash from the Database) by replacing Mo with V atom in the Builder, and adjusting the lattice parameters accordingly, and saving the structure to a cif file, if needed.

[abhishek77492652]

Thanks for reply

[abhishek77492652]

Sir, I used the method as you said, but the electronic properties are not matching. What should be done to match the properties?

[Petr Khomyakov]

Based on the information you have provided, it is hard to advise anything specific regarding your problem. I guess you first have to check the geometry of the structure, do proper volume and ion relaxation, using the appropriate DFT functional and basis set with possible corrections that might be needed for your system; check the convergence with respect to computational settings.

You may also need to check the reference you are using to validate the computational results; look for different literature sources and compare if they are consistent.