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تسجيل مستخدم جديدThe AFLOW Library of Crystallographic Prototypes: Part 3
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The AFLOW Library of Crystallographic Prototypes has been extended to include a total of 1,100 common crystal structural prototypes (510 new ones with Part 3), comprising all of the inorganic crystal structures defined in the seven-volume Strukturbericht series published in Germany from 1937 through 1943. We cover a history of the Strukturbericht designation system, the evolution of the system over time, and the first comprehensive index of inorganic Strukturbericht designations ever published.
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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 the
se materials, we developed $textit{The AFLOW Library of Crystallographic Prototypes}$ $unicode{x2014}$ 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 $unicode{x2014}$ from both Part 1 and Part 2 $unicode{x2014}$ are listed in the web version of the library available at aflow.org/CrystalDatabase.
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