Supercell Step

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A SEAMM plug-in for building supercells of periodic systems.

Features

  • Currently only accepts na, nb, and nc, the numbers of cells in the three directions.

  • To do:

    • Create a supercell with a minimum dimension, e.g. 10 Å.

    • Create orthorhombic cells from hexagonal ones.

    • Build using the primitive cell rather than conventional.

Acknowledgements

This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award OAC-1547580 and CHE-2136142.

Development Team

  • Paul Saxe <psaxe@molssi.org> (Lead)

  • Why don’t you join the team? Become a contributor!

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