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qn has been taken as the charge of the central M ion of the M27 O 42 3- supercluster. Details of the calculation: PW91 exchange correlation functional. All electron calculations (no frozen core). TZP [triple- ζ Slater-type orbitals plus one polarization function] basis set.
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It has been assumed that Rj =1.965+ nj 1.98-1.965 4, where nj is the number of Al3+ ions replaced by Cr3+ ions.
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