The characterization of complex materials in terms of their structure, electronic, magnetic, vibrational, thermodynamic or other physical and chemical properties is often a challenging task that requires the combination of a number of complementary techniques. Experimental approaches such as diffraction or spectroscopic methods usually provide fingerprint information about the material under investigation. The interpretation of measured data is either done by reference to analogue materials or by constructing a theoretical (e.g., structural) model that fits the experimental data. For the latter, computational methods have become very powerful in recent years. For example, Rietveld refinement of powder diffraction data or curve...

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