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The AFLOW Library of Crystallographic Prototypes: Part 2

Publication ,  Journal Article
Hicks, D; Mehl, MJ; Gossett, E; Toher, C; Levy, O; Hanson, RM; Hart, G; Curtarolo, S
Published in: Computational Materials Science
April 15, 2019

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.

Duke Scholars

Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

April 15, 2019

Volume

161

Start / End Page

S1 / S1011

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics
 

Citation

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Hicks, D., Mehl, M. J., Gossett, E., Toher, C., Levy, O., Hanson, R. M., … Curtarolo, S. (2019). The AFLOW Library of Crystallographic Prototypes: Part 2. Computational Materials Science, 161, S1–S1011. https://doi.org/10.1016/j.commatsci.2018.10.043
Hicks, D., M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo. “The AFLOW Library of Crystallographic Prototypes: Part 2.” Computational Materials Science 161 (April 15, 2019): S1–1011. https://doi.org/10.1016/j.commatsci.2018.10.043.
Hicks D, Mehl MJ, Gossett E, Toher C, Levy O, Hanson RM, et al. The AFLOW Library of Crystallographic Prototypes: Part 2. Computational Materials Science. 2019 Apr 15;161:S1–1011.
Hicks, D., et al. “The AFLOW Library of Crystallographic Prototypes: Part 2.” Computational Materials Science, vol. 161, Apr. 2019, pp. S1–1011. Scopus, doi:10.1016/j.commatsci.2018.10.043.
Hicks D, Mehl MJ, Gossett E, Toher C, Levy O, Hanson RM, Hart G, Curtarolo S. The AFLOW Library of Crystallographic Prototypes: Part 2. Computational Materials Science. 2019 Apr 15;161:S1–S1011.
Journal cover image

Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

April 15, 2019

Volume

161

Start / End Page

S1 / S1011

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics