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Figure 3
Calculations of the structure factor for the ([002 / 00{\overline 2}]) reflections of BaTiO3 as a function of the Ti atom displacement along the [001] crystallographic direction. Amplitudes (black curves) and phases (red curves) of structure factors are plotted for (a) the 002 and (b) the [00{\overline 2}] reflections of BaTiO3. Solid curves (`res') represent calculations for X-ray photon energy equal to the Ti K absorption edge (4.967 keV). Dashed curves (`off') represent calculations for X-ray photon energy 2 eV below that.

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