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)

AFLOW-XtalFinder

AFLOW-XtalFinder identifies and classifies prototype structures. The following functionality is supported online:
  • Ideal prototyper: Calculate the AFLOW prototype label and internal degrees of freedom for an input structure.
  • Match to prototypes: Identify if the input structure matches to any AFLOW prototypes.
  • Find isopointal prototypes: Determine if the input structure is isopointal (same stoichiometry and symmetry) to any AFLOW prototypes.

Please upload a geometry file.

  • Supported file formats (auto-detected): VASP, QuantumEspresso, FHI-AIMS, ABINIT, WYCCAR, CIF, and ELK.

Input structure:

Output:

Ideal prototype:

Matching AFLOW prototypes:

Isopointal (same symmetry) AFLOW prototypes: