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# GB_code
This python package helps you create orthogonal grain boundary supercells for atomistic calculations. The code is based on the coincident site lattice (CSL) formulations for cubic materials (sc, bcc, fcc, diamond). I intend to extend it to hcp structures soon. The code produces a final structure to be read in [LAMMPS](https://lammps.sandia.gov/) or [VASP](https://www.vasp.at/).
The code has been designed to be simple to use and instructive with a special attention to GB plane orientation which is often lacking in other grain boundary creation codes. For more details please read the [paper](./paper/paper.md).
The code has been designed to be simple to use and instructive with a special attention to GB plane orientation which is often lacking in other grain boundary creation codes. For more details please read the [paper](./paper/paper.md).
# Overview
There are two main scripts: [_csl_generator.py_](./csl_generator.py) and [_gb_generator.py_](./csl_generator.py) which you need to use in this order to produce the final grain boundary (GB) structure. These scripts are both modules (a collection of functions/classes) and can be executed
......@@ -31,7 +30,7 @@ _First mode:
indices of the rotation axis such as 1 0 0, 1 1 1, 1 1 0 and so on. The limit
is the maximum Sigma of interest.
(the limit by default: 100)_
_ex:_
```
......@@ -184,3 +183,6 @@ Should this change in the future I'll provide detailed information on how to con
# License
[MIT](./LICENSE).
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