The AFLOW library of crystallographic prototypes: Part 4

The AFLOW library of crystallographic prototypes: Part 4

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...

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Veröffentlicht in:Computational materials science 2024-05, Vol.240, p.112988, Article 112988
Hauptverfasser: Eckert, Hagen, Divilov, Simon, Mehl, Michael J., Hicks, David, Zettel, Adam C., Esters, Marco, Campilongo, Xiomara, Curtarolo, Stefano
Format: Artikel
Sprache:eng
Schlagworte:
Basis vectors
Crystal structure
Lattice vectors
Space groups
Wyckoff positions
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Zusammenfassung: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. [Display omitted]
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2024.112988