The AFLOW Library of Crystallographic Prototypes: Part 1

作者：Mehl Michael J; Hicks David; Toher Cormac; Levy Ohad; Hanson Robert M; Hart Gus; Curtarolo Stefano

来源：Computational Materials Science, 2017, 136: S1-S828.

DOI：10.1016/j.commatsci.2017.01.017

• Crystal Structure
• Space Groups
• Wyckoff Positions
• Lattice Vectors
• Basis Vectors
• Database

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.

• 出版日期2017-8