I would like to cut $\ce{SrTiO3}$ with a specific angle of 40 degrees, or to choose an angle plane which is not implemented in the Vesta software.

Could you please recommend a free software to build the crystal shape?

  • $\begingroup$ You can convert your angle to rotation matrix for vesta or try atomsk which is fastest way. Ovito is another option but you need manual labour $\endgroup$ Feb 1 at 14:11
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    $\begingroup$ I think it’d be easier to think about it in terms of a Miller plane: • Generate the XRD of your compound and find the miller plane that corresponds to 40 degrees - or use your lattice parameters to do it (i.e. (670). • Now use this plane for creating your termination • in VESTA or better in • Pymatgen. $\endgroup$
    – Ardalan
    Feb 1 at 15:42
  • $\begingroup$ ASE is a commonly used tool for things like this, as well as running calculations. I know they have a variety of functions for creating various kinds of surfaces, and it looks like they have a function for exactly for this. wiki.fysik.dtu.dk/ase/ase/build/tools.html#ase.build.cut $\endgroup$ Feb 3 at 10:01
  • $\begingroup$ Possibly related prior questions: mattermodeling.stackexchange.com/questions/6451/…, mattermodeling.stackexchange.com/questions/4486/… $\endgroup$
    – Tyberius
    Feb 7 at 4:16
  • $\begingroup$ +1 and welcome to our new community! Thank you for contributing your question here and we hope to see much more of you in the future!!! You've received 4 comments, 1 which pointed to two other questions that have answers. Did any of them help you solve your problem? $\endgroup$ Feb 11 at 3:33


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