![]() ![]() When constructing a unit cell of a cubic material, those three sets of vectors are basically identical: the crystal direction is aligned with the X axis, the direction with the Y axis, and with Z, and the box vectors are exactly equal to the lattice vectors. Finally, one can also define simulation box vectors, hereafter noted H 1, H 2, H 3.For cubic lattices, the vector noted, where h, k and l are integers, is the vector h a 1+ k a 2+ l a 3, where a 1, a 2 and a 3 are the base vectors of the lattice. When a crystal is considered, vectors along crystallographic directions can be given using Miller notation.The Cartesian directions X, Y, Z, associated with the unit vectors e x e y e z.In a simulation, three different sets of vectors can be distinguished, and must not be confused with one another: ![]() ![]() For that reason, let us define clearly some key concepts. ▶ For more information, refer to the corresponding documentation page.Ĭrystal orientation can be a tricky concept as it requires a good 3-D representation of a crystal, its directions and planes, which can be confusing at first for students and beginners. It is recommended to be familiar with crystallography and Miller indexing to follow this tutorial. This tutorial explains how to use Atomsk to construct systems with any arbitrary crystallographic orientation, using the mode "-create", and/or the options "-rotate", "-orthogonal-cell", and "-reduce-cell". ![]()
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