Encyclopedia of Crystallographic Prototypes

Prototype Index

H. Eckert et al. Comp. Mat. Sci. 240, 112988 (2024) (doi=10.1016/j.commatsci.2024.112988)
D. Hicks et al. Comp. Mat. Sci. 199, 110450 (2021) (doi=10.1016/j.commatsci.2021.110450
D. Hicks et al. Comp. Mat. Sci. 161, S1-S1011 (2019) (doi=10.1016/j.commatsci.2018.10.043)
M. J. Mehl et al. Comp. Mat. Sci. 136, S1-S828 (2017) (doi=10.1016/j.commatsci.2017.01.017)

The AFLOW standard encyclopedia of crystallographic prototypes provides a complete description of each structure, including formulas for the primitive vectors, basis vectors, and AFLOW commands to generate the standardized cells.

Electronic structure geometry files are available to download as CIF files or as input to several popular electronic structure programs. formats.

Number of prototypes in the encyclopedia: 1783

Search prototypes via space group, Pearson symbol, Strukturbericht designation, and chemical symbols.

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Encyclopedia of Crystallographic Prototypes

Search prototypes via space group, Pearson symbol, Strukturbericht designation, and chemical symbols.

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Added 683 new prototypes from Part4 for a total of 1783 structures

All structures have an ICSD or CCDC index number, if available.