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In nature, hydroxylapatite [Ca 10 (PO 4 ) 6 (OH) 2 ] is mostly present with various stoichiometric defects. The most abundant is the carbonate ion that can occupy different crystallographic sites (namely A and B types), however, its effects on the apatite structure is still an object of debate.

DFT investigation of structural and vibrational properties of type B and mixed A-B carbonated hydroxylapatite