Atom Create

Set here atom features obtained from structural analysis, such as diffraction.

Temperature

Set here the atom temperature (X-Ray Debye-Waller factor), in Angstrom squared: 0 < T < 100. Generally, T < 30 signifies confidence in its position, while T > 60 signifies disorder. Together with structure factors, temperature information is needed to calculate accurate X-ray and electron diffraction patterns.

Occupancy

Although by default all atoms have occupancy 1.0, many experimental results can only be explained assuming that some positions are not always occupied by the same type of atom. Therefore these atoms have an average occupancy between 0.0 and 1.0. Apart from the structural information in itself, carried in these occupancy factors, they are needed to accurately calculate the diffraction structure factors and the corresponding diffraction patterns in solids and liquids.