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TORIS

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DiAn (Distances and Angles) 


Computes interatomic distances, bond angles and geometrical fingerprints for crystal structures.
  • computes interatomic distances and bond angles for a set of atoms;
  • computes radial and angular fingerprints of atoms in the crystal structure;
  • determines the type of the coordination figure of the atom;
  • builds data sets with geometrical parameters for the subsequent statistical analysis by the program StatPack.




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