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<title>GAMGI Interfaces: Atom Create</title>
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<h1>Atom Create</h1>
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<li><a href="create_element.html">Element</a></li>
<li><a href="create_property.html">Property</a></li>
<li><span>Analysis</span></li>
<li><a href="create_position.html">Position</a></li>
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Set here atom features obtained from structural analysis, such as diffraction.
<h3>Temperature</h3>
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.
<h3>Occupancy</h3>
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.
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