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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