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Journal Article

The AFLOW Library of Crystallographic Prototypes: Part 2


Curtarolo,  Stefano
Center for Materials Genomics, Duke University;
Theory, Fritz Haber Institute, Max Planck Society;
Materials Science, Electrical Engineering, Physics and Chemistry, Duke University;

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Hicks, D., Mehl, M. J., Gossett, E., Toher, C., Levy, O., Hanson, R. M., et al. (2019). The AFLOW Library of Crystallographic Prototypes: Part 2. Computational Materials Science, 161(Suppl.), S1-S1011. doi:10.1016/j.commatsci.2018.10.043.

Cite as: https://hdl.handle.net/21.11116/0000-0003-BC4C-5
Materials discovery via high-throughput methods relies on the availability of structural prototypes, which are generally decorated with varying combinations of elements to produce potential new materials. To facilitate the automatic generation of these materials, we developed The AFLOW Library of Crystallographic Prototypes — a collection of crystal prototypes that can be rapidly decorated using the AFLOW software. Part 2 of this work introduces an additional 302 crystal structure prototypes, including at least one from each of the 138 space groups not included in Part 1. Combined with Part 1, the entire library consists of 590 unique crystallographic prototypes covering all 230 space groups. We also present discussions of enantiomorphic space groups, Wigner-Seitz cells, the two-dimensional plane groups, and the various different space group notations used throughout crystallography. All structures — from both Part 1 and Part 2 — are listed in the web version of the library available at http://www.aflow.org/CrystalDatabase.