VESTA Tutorial

To get started with VESTA, first travel to http://jp-minerals.org/vesta/en/download.html and

download the software for your operating system.

After your download finishes, navigate to your download folder and extract the files to a new
folder.

To start VESTA, search the folder for and open the executable file shown below.

After you open the software you should be greeted by interface that looks something like this:
VESTA has a wide variety of useful features, such as the ability to model diffraction patterns and
determine Patterson functions; but for our intents and purposes, the basics will suffice.
Before we talk in more detail about the features, we ought to find a crystal structure to model.

VESTA allows you to construct your own crystal structures by inputting specific parameters and
symmetries, but it is much easier and much less effort to download files from a crystal structure
database.
The database we will use is the Inorganic Crystal Structure Library, which can be accessed
through the link: https://libguides.caltech.edu/az.php?q=icsd

Once you get through Caltech authentication, you should be greeted by this search page:

Searching for your desired crystal is mostly a simple process. For common crystals, the chemical
formula and crystal system will be good enough.

After you get your search results, at the far left of the linked crystal structures is a download
button that allows you to download your crystal structure as a .cif file. In order to model it in
VESTA, just go to

File → Open
And open your file.
In my case, I downloaded a file for FCC iron so let’s check that out:

You can change the unit cell orientation by clicking on the unit cell and moving your cursor
around.
If you find that you accidently rotated the unit cell to an odd angle like this,

and have a hard time rotating it back, you can click the a b c options in the menu above to
realign the crystal along each respective axis.

Besides rotating the crystal, you might be interested in highlighting crystal planes or crystalline
directions.
If you want to highlight a specific crystal plane, go to:
Edit→ lattice planes
The menu below should pop up:
In order to add a highlighted crystal plane, click new and specify the miller indices of your
desired plane.
I am interested in looking at the (111) plane, so I will add that by clicking new and specifying the
miller indices:
In this particular instance, I specified the plane to be 0 lattice spacings away from the origin (the
bottom left corner). However, looking at my crystal, I find that the breadth of my plane is far
less than satisfactory:

You can make this look a little more natural by changing the distance from origin to be 1 (in
units of d).
If you want more planes, just repeat the procedure above for a different set of miller indices.
In my case, I added the (100) plane along with the (111):

Besides crystal planes, with VESTA you can also add vectors. In order to do so go to:

Edit→ vectors
This window should pop up:

Just like with the lattice planes option, in order to create a new vector, click “new” and specify
your vector indices.
Once you have your vector ready, switch to the “Individual Atom” tab, choose whichever atom
suits your fancy, and select “set” as shown below:

Once you set your vector it will show up on your unit cell:

And if I add the (111) plane again, I can see visual evidence that the [111] vector is indeed
perpendicular to the (111) plane:
So, these are some of the bare-bones, basic operations you can perform with VESTA.
As I mentioned before, there are several more complicated functionalities that you can also
explore if you are interested.
Visit http://jp-minerals.org/vesta/en/doc.html to read VESTA documentation and check out the
publications by VESTA authors for more details.

Daniel Anderson
October 11, 2020