Then appear the vectors of the unit cell (lines starting with H0), followed by some keywords, and finally the atom mass and chemical symbol, and their positions. The second line (starting with #) is a comment that is automatically generated by Atomsk. The first line indicates that the system contains 4 atoms. This file complies with the CFG format, as defined by Ju li for his visualization software Atomeye. # Fcc Al oriented X= Y= Z=.Ī = 1.000000000 Angstrom (basic length-scale) It is a text file, and if you open it in a text editor (like Notepad) it will look like this: With this command, Atomsk will write the atom positions in the output file 'aluminium.cfg'. Ⓘ This lattice constant is given as an example, and must be adjusted depending on the type of simulation you want to perform (DFT, interatomic potential, etc.). & 'atomsk.exe' -create fcc 4.046 Al aluminium.cfg

To generate a unit cell, Atomsk can be executed like this: Aluminium is a fcc metal with a lattice constant a=4.046 Å at ambiant temperature. Many metals, like aluminium, copper, or nickel, crystallize into the fcc lattice. The face-centered cubic (fcc) unit cell of aluminium and copper In addition to this tutorial, it is recommended to read the documentation page of the mode '-create'. Atomsk can be used to generate certain types of unit cells, thanks to the mode '-create'. In atomic-scale simulations, it is often the first step before constructing more complex systems. to explain the basics of crystallography to students or to the public. Generating unit cells can be useful to make illustrations, e.g. ▶ For more information, refer to the corresponding documentation page.

For visualization, it is recommended to install OVITO, Atomeye, XCrySDen, and/or VESTA. You will also learn how to generate output files for various visualization softwares. In this tutorial you will learn how to generate unit cells for various lattice types with Atomsk. Tutorial: Unit Cells for Various Lattice Types

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