Counting atoms

[Py]

Hello, 

I have vesta 3.1.1 for mac, and I would like to know how to count the number of atoms of each kind present in one crystal, within the boundary planes I defined.

Thank you,

Py.

[Koichi Momma]

Hmm... there is no feature to count number of atoms of each kind.
For a very specific case, you can count atoms by following procedures.

Remove symmetry (if any symmetry operations are used).
Create a supercell instead of expanding boundaries.
Then, sort a list of atoms in "Edit Data" dialog box, "Structure
parameters" page by name.

Best regards,
Koichi


Py wrote,On (12/23/12 2:04 AM):

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Koichi Momma
National Museum of Nature and Science
4-1-1, Amakubo, Tsukuba, Ibaraki 305-0005, Japan
TEL: +81-(0)29-853-8163
FAX: +81-(0)29-853-8998
k-m...@kahaku.go.jp
vest...@gmail.com

[Philip Howie]

While VESTA might not be able to count atoms, when it writes certain types of files, it writes all atoms displayed between the boundaries currently in use.

I suggest you go to File | Export Data... and save a 'Fractional Coordinate (*.xtl)' file, which will then contain a line for each atom present, which begins with the atomic symbol.  You can then count the atoms by doing a command-line search through the file (sorry, I'm a Windows/Linux user so I have no idea how to do this on a Mac!) or by opening it in a text editor or spreadsheet programme and counting the lines.

Hope that helps,

Philip

[David K]

This works quite well. I tried it by exporting the .xtl file and importing it to excel. HOWEVER if you want to count the Atoms in the unit cell it counts wrongly. It just counts all the atoms visualized in the .vesta file. It DOESNT for example only count atoms on the faces of the unit cell as 1/2 and e.g. atoms on the corners as 1/8. To count the atoms in the unit cell you have to count them by hand. Sadly. Would be cool to have a real counting feature.