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USPEX

Multifingerprint

This program calculates average quasi-entropy, A-order and S-order for a set of structures. Also it filters unique structures by cosine distances difference ≥ 0.003, identifies the symmetry of the resulted structures and lists them in the uniq_gatheredPOSCARS link.
It is based on fingerprints code.

Example: gatheredPOSCARS (Mg, Al, O atoms)

Authors: Maksim Rakitin

gatheredPOSCARS:
Rmax: default: 10, valid values: 1-30
Delta: default: 0.08, valid values: 0.01-0.2
Sigma: default: 0.03, valid values: 0.01-0.1
Elements:




Last updated: 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015)