The AFLOW Library of Crystallographic Prototypes: Part 4

Hagen Eckert; Simon Divilov; Michael J. Mehl; David Hicks; Adam C. Zettel; Marco Esters; Xiomara Campilongo; Stefano Curtarolo

doi:10.1016/j.commatsci.2024.112988

The AFLOW Library of Crystallographic Prototypes: Part 4

Materials Science 2025-02-03 v2

Authors: Hagen Eckert , Simon Divilov , Michael J. Mehl , David Hicks , Adam C. Zettel , Marco Esters , Xiomara Campilongo , Stefano Curtarolo

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Abstract

The AFLOW Library of Crystallographic Prototypes has been updated to include an additional 683 entries, which now reaches 1,783 prototypes. We have also made some changes to the presentation of the entries, including a more consistent definition of the AFLOW-prototype label and a better explanation of our choice of space group when the experimental data is ambiguous. A method is presented for users to submit new prototypes for the Encyclopedia. We also include a complete index linking to all the prototypes currently in the Library.

Keywords

AFLOW Library crystallographic prototypes space group prototype label materials database crystal structure

Cite

@article{arxiv.2401.06875,
  title  = {The AFLOW Library of Crystallographic Prototypes: Part 4},
  author = {Hagen Eckert and Simon Divilov and Michael J. Mehl and David Hicks and Adam C. Zettel and Marco Esters and Xiomara Campilongo and Stefano Curtarolo},
  journal= {arXiv preprint arXiv:2401.06875},
  year   = {2025}
}

Comments

38 pages, complete links to all 1783 curated prototypes

The AFLOW Library of Crystallographic Prototypes: Part 4

Abstract

Keywords

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