Encyclopedia of Crystallographic Prototypes

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.

This version of xtal-finder does not include the structures added to the Encyclopedia after the publication of Part 3. We are working to update xtal-finder with the new structures.

Please upload a geometry file.

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

EXAMPLE POSCAR 1.00000 2.38035 -1.37429 4.33156 0.00000 2.74859 4.33156 -2.38035 -1.37429 4.33156 4 6 Direct(10) [A4B6] 0.35216 0.35216 0.35216 Al 0.14784 0.14784 0.14784 Al -0.35216 -0.35216 -0.35216 Al 0.85216 0.85216 0.85216 Al 0.55610 -0.05610 0.25000 O 0.25000 0.55610 -0.05610 O -0.05610 0.25000 0.55610 O -0.55610 1.05610 0.75000 O 0.75000 -0.55610 1.05610 O 1.05610 0.75000 -0.55610 O