Encyclopedia of Crystallographic Prototypes

  • M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
  • D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
  • D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)
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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 in both CIF and POSCAR formats.

Number of prototypes in the encyclopedia: 1100

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

New!

Added prototypes from part 3 of the encyclopedia (510 new prototypes) [2020/11]

Added online XtalFinder functionality: ideal prototyper + matching to prototypes [2020/08]

Added ELK format to the prototype generator [2020/08]

Added an informational page for the enantiomorphic space groups under the “Crystal Info” tab [2020/07]

Added an informational page for the different space group notations under the “Crystal Info” tab [2020/06]

Included similar compounds/elements to the encyclopedia search functionality [2019/09]

Added CIF format to the prototype generator [2019/09]

Added prototypes from part 2 of the encyclopedia (302 new prototypes) [2019/04]