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The AFLOW Library of Crystallographic Prototypes: Part 1

Publication ,  Journal Article
Mehl, MJ; Hicks, D; Toher, C; Levy, O; Hanson, RM; Hart, G; Curtarolo, S
Published in: Computational Materials Science
August 1, 2017

An easily available resource of common crystal structures is essential for researchers, teachers, and students. For many years this was provided by the U.S. Naval Research Laboratory's Crystal Lattice Structures web page, which contained nearly 300 crystal structures, including a majority of those which were given Strukturbericht designations. This article presents the updated version of the database, now including 288 standardized structures in 92 space groups. Similar to what was available on the web page before, we present a complete description of each structure, including the formulas for the primitive vectors, all of the basis vectors, and the AFLOW commands to generate the standardized cells. We also present a brief discussion of crystal systems, space groups, primitive and conventional lattices, Wyckoff positions, Pearson symbols and Strukturbericht designations. The web version of this database is located at http://aflow.org/CrystalDatabase.

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Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

August 1, 2017

Volume

136

Start / End Page

S1 / S828

Related Subject Headings

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

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Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., & Curtarolo, S. (2017). The AFLOW Library of Crystallographic Prototypes: Part 1. Computational Materials Science, 136, S1–S828. https://doi.org/10.1016/j.commatsci.2017.01.017
Mehl, M. J., D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo. “The AFLOW Library of Crystallographic Prototypes: Part 1.” Computational Materials Science 136 (August 1, 2017): S1–828. https://doi.org/10.1016/j.commatsci.2017.01.017.
Mehl MJ, Hicks D, Toher C, Levy O, Hanson RM, Hart G, et al. The AFLOW Library of Crystallographic Prototypes: Part 1. Computational Materials Science. 2017 Aug 1;136:S1–828.
Mehl, M. J., et al. “The AFLOW Library of Crystallographic Prototypes: Part 1.” Computational Materials Science, vol. 136, Aug. 2017, pp. S1–828. Scopus, doi:10.1016/j.commatsci.2017.01.017.
Mehl MJ, Hicks D, Toher C, Levy O, Hanson RM, Hart G, Curtarolo S. The AFLOW Library of Crystallographic Prototypes: Part 1. Computational Materials Science. 2017 Aug 1;136:S1–S828.
Journal cover image

Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

August 1, 2017

Volume

136

Start / End Page

S1 / S828

Related Subject Headings

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