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Through the theoretical evaluation regarding the current-voltage curve when it comes to nano-scale device made from a single nanoparticle, we deduce that the electron transportation is mediated by the localized d bands at around 0.5 eV through the electrode Fermi energy within the two instances. In contrast with previously reported ab initio calculations, we tentatively identify the involved orbitals given that filled Fe(ii)-t2g d band (HOMO) for CsCoFe together with half-filled Ni(ii)-eg d band