3
$\begingroup$

I've only been able to export atomic coordinates for a crystal when looking down the c axis, but I need to do so along the a and b axis as well. I've tried changing the Projection Vector in the Orientation window, but this didn't change the exported data at all.

$\endgroup$
2
  • 1
    $\begingroup$ Use the commands edit>edit data>unit cell>Transform $\endgroup$ Mar 9, 2022 at 4:06
  • 2
    $\begingroup$ @pranavkumar even if you just have a simple answer, its probably better to have it as an answer rather than a comment. If you think its too basic a question or that you aren't able to provide a fully detailed answer, setting the answer as "community wiki" will better preserve the content while implicitly marking it as "in progress" and open to edits from other users. $\endgroup$
    – Tyberius
    Mar 10, 2022 at 15:58

1 Answer 1

5
$\begingroup$

Orientation window will change only the view but it will not rotate the data as coordinate axis remain same even orientation window changes. If you want to swap axis for e.g z with y or any other custom vector. It will be necessary to rotate the unit cell using transformation matrix. Inside VESTA, kindly follow this step.

edit>edit data>unit cell>Transform

There are other tools such as vaspkit, atomskwhich can quick swap vectors of unit cell. for example:

1. atomsk

atomsk initial.cfg -swap X Y final.xsf

2. VASPKIT
VASPKIT (407) can do swap two axis of lattice vector.

$\endgroup$

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .