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Theory and implementation

This analysis differs from most of the other scattering-related analysis available in nMOLDYN in the sense that it does not use a discrete q-vectors generation but results from a integration over all the q-vectors for a given q-shell. In that context, the static coherent structure factor is defined as:

| (4.184)

where is the number of selected species, , are respectively the number of atoms of species I and J, and are respectively the weights for species I and J (see Section 4.2.1 for more details) and:

| (4.185)

where q is the radius of the q-shell under process, and is the distance between atoms and . For more detials about SSCSF analysis please refer to Ref. [69]