The AFLOW Library of Crystallographic Prototypes: Part 2

• Published in: Computational materials science Vol. 161; pp. S1 - S1011
• Main Authors: Hicks, David, Mehl, Michael J., Gossett, Eric, Toher, Cormac, Levy, Ohad, Hanson, Robert M., Hart, Gus, Curtarolo, Stefano
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15-04-2019
• Subjects: Basis Vectors; Crystal Structure; Lattice Vectors; Space Groups; Wyckoff Positions; Database; Crystal Structure; Lattice Vectors; Space Groups; Wyckoff Positions; Basis Vectors
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2018.10.043

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.