7.1 Structure characterization

Here we have 4 utilities:

• Fingerprints — the utility calculates and plots fingerprint function, which is a crystal structure descriptor, a 1D-function related to the pair correlation function and diffraction patterns. It does not depend on absolute atomic coordinates, but only on interatomic distances. Small deviations in atomic positions will influence fingerprints only slightly, i.e. they are numerically robust.

• Multifingerprint — the utility 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 these structures and lists them in the uniq_gatheredPOSCARS file.

• POSCAR2CIF — determines space group and prepares a CIF file from a POSCAR file.

• CIF2POSCAR — prepares a POSCAR file from a CIF file.

• XSF2POSCAR — prepares a POSCAR file from a XSF (XCRYSDEN) file.