On the COD website, only 2-layer hexagonal (2H) and 3-layer orthorhombic (3R) $\ce{MoS2}$ are available. I can't find the 1-layer tetragonal (1T) and 1H CIF for $\ce{MoS2}$. Where can I find them, or how can I make them myself?

  • $\begingroup$ Welcome to the site! I tried to edit your most recent two questions, though I may have made some small errors, since I'm not incredibly well versed in crystal structure nomenclature. In the future, please make sure to format your posts and include all relevant background information (e.g. where you have looked for an answer, what you have tried so far, define terms that may not be widely familiar, link/cite sources of information). $\endgroup$
    – Tyberius
    Commented Aug 6, 2021 at 15:39
  • $\begingroup$ @Tyberius thanks for adding in more detail about 2H and 1T! user4106: I completely agree with the most recent comment by Tyberius: It's very important to show what you've tried already and let me add that you're much more likely to get a positive response if you ask where you can find something yourself, rather than just demanding for people to give you an input file! Welcome again to our community! $\endgroup$ Commented Aug 6, 2021 at 16:06

1 Answer 1

  • 1H MoS$_2$ without inversion symmetry (I assume you want to MoS$_2$ monolayer) can be built from 2H bulk MoS$_2$. The following is a raw model (saved as MoS2.vasp and open with VESTA software).

     3.1828219313310346    0.0002029835391965    0.0000002023172743
    -1.5914442249239205    2.7566628171638539    0.0000005369011847
     0.0000012654406512    0.0000046797187921   20.2699679926205256
       Mo   S
       1     2
    0.6666693217032124  0.3333217596688635  0.1678141091468308
    0.3333188567802812  0.6666460846006057  0.0906781102229205
    0.3333188035165100  0.6666461137305300  0.2449511886302513
  • 1T MoS$_2$ with inversion symmetry can be downloaded from Materials Project: https://materialsproject.org/materials/mp-1238797/#. If you want to monolayer, just add vacuum along $z$ direction.

  • $\begingroup$ Thank you Sir for providing the CIF file $\endgroup$
    – user4106
    Commented Aug 6, 2021 at 16:24

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