ATOM

The items following an atom keyword are:



Two more items can be given:



If instead of the ionic species only the element symbol is provided the two additional items are needed: even if the magnetic moment is not used it should be given.


Example:

!    Label  Element     x       y        z     Biso   Occ   MagM  Charge

Atom   Ni1    Ni     0.0000  0.0000   0.0000   0.74   0.5   1.80   2.00


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