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Matter Modeling

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    $\begingroup$ From the article "For this we first find the proper rotation matrix using the VESTA program [43]. Then we cal- culated the corresponding rotation angles and rotated the CrI3 unit cell using Atomsk" $\endgroup$ Commented Nov 20, 2021 at 13:52
  • $\begingroup$ @Tyberius but how to do that? $\endgroup$ Commented Nov 20, 2021 at 14:14
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    $\begingroup$ From not having used Vesta and just checking the manual, it doesn't seem like there is an automated feature to find a particular rotation matrix. What it could help with is determining the vector of a bond, which could then be used to calculate the rotation matrix as described on Math SE. Vesta can then be used to apply this rotation to your unit cell. $\endgroup$ Commented Nov 20, 2021 at 15:31
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    $\begingroup$ If using the approach @Tyberius mentions, Mathematica's RotationMatrix[{u,v}] command can make obtaining the rotation matrix very easy. $\endgroup$ Commented Nov 20, 2021 at 17:34
  • $\begingroup$ @Tyberius I still couldn't understand the approach? $\endgroup$ Commented Nov 21, 2021 at 16:35