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I want to build unit cells for Pd surface oxide models, but I am not sure how to begin as I am new to using VESTA. On Pd(100), the most stable surface oxide structure is √5x√5 R27o. On Pd(111), the most stable structure involves a √6x√7 arrangement of O atoms with a Pd4O5 stoichiometry. Does anyone have any suggestions for the best way to model such structures? Thank you!

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    $\begingroup$ Have you checked this YouTube channel: youtube.com/channel/UCmOHJtv6B2IFqzGpJakANeg He has several playlists (VESTA- Nanostructures, Bulk Crystals, Heterostructures, Slab Models, and VESTA bigginer tutorials). Actually he masters VESTA and he may even do videos on request. $\endgroup$
    – Sha
    Jun 25, 2022 at 14:06
  • $\begingroup$ Yeah I have! Still a little confused about it though. $\endgroup$ Jun 25, 2022 at 17:11

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Using ASE you can do this simply. Take a look this link: https://wiki.fysik.dtu.dk/ase/ase/build/surface.html?highlight=surfa Here you can build common surfaces as well as root surfaces.

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  • $\begingroup$ Could you expand on this a bit more, summarizing the link and/or adding an example code snippet? As is, this post comes across as more of a comment than an answer. $\endgroup$
    – Tyberius
    Jul 28, 2022 at 21:07
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This doesn't exactly answer your question but I'd recommend using one of the following Python modules instead of VESTA for surface creation: PyMatGen or ASE.

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    $\begingroup$ At the moment, this looks more like a comment than an answer. If you could expand to explain how one might address OPs problem in either of these programs, I think that would make for a better answer. $\endgroup$
    – Tyberius
    Jul 1, 2022 at 2:43

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