pymatgen.analysis.aflow_prototypes module

class AflowPrototypeMatcher(initial_ltol=0.2, initial_stol=0.3, initial_angle_tol=5)[source]

This class will match structures to their crystal prototypes, and will attempt to group species together to match structures derived from prototypes (e.g. an A_xB_1-x_C from a binary prototype), and will give these the names the “-like” suffix.

This class uses data from the AFLOW LIBRARY OF CRYSTALLOGRAPHIC PROTOTYPES. If using this class, please cite their publication appropriately:

Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., & Curtarolo, S. (2017). The AFLOW library of crystallographic prototypes: part 1. Computational Materials Science, 136, S1-S828. http://doi.org/10.1016/j.commatsci.2017.01.017

Tolerances as defined in StructureMatcher. Tolerances will be gradually decreased until only a single match is found (if possible).

Parameters:
  • initial_ltol – fractional length tolerance
  • initial_stol – site tolerance
  • initial_angle_tol – angle tolerance
get_prototypes(structure)[source]

Get prototype(s) structures for a given input structure. If you use this method in your work, please cite the appropriate AFLOW publication:

Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., & Curtarolo, S. (2017). The AFLOW library of crystallographic prototypes: part 1. Computational Materials Science, 136, S1-S828. http://doi.org/10.1016/j.commatsci.2017.01.017

Parameters:structure – structure to match

Returns (list): A list of dicts with keys ‘snl’ for the matched prototype and ‘tags’, a dict of tags (‘mineral’, ‘strukturbericht’ and ‘aflow’) of that prototype. This should be a list containing just a single entry, but it is possible a material can match multiple prototypes.