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The monochromatic x-ray beam was focused to a 10 μm diameter spot. The powder diffraction was collected on a MAR 345 electronic image plate detector. The sample was prepared by repeated cycling of pressure (below 15 GPa) at two temperatures (77-300 K). This procedure allowed us to obtain quasipowder ringlike x-ray two-dimensional patterns, which would otherwise be spotty because of the sample texture.
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For crystalline FA, constant volume and temperature (T = 298 K) Born-Oppenheimer MD simulations starting from an optimized structure were performed for 5 ps. For amorphous FA, an initial liquid configuration was generated from classical MD under constant P, T conditions. The system was cooled to the glass phase at 298 K. After the classical simulation, a 5 ps CPMD equilibration at fixed T was performed, followed by a 5 ps data collection.
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