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  • #5537
    WannesB
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    Fe1-atom:
    We see 3 4-fold rotation axes. Due to the first theorem one of these axes (x, y, z) can be chosen as the z-axis of the PAS, with eta 0. From the second theorem, we get that the EFG tensor is 0.

    At Fe2-atom, we see a 4-fold rotation axis and 2 2-fold rotational axes so these can also be chosen as the z-axis of the PAS.

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