Model structure of vitreous silica (v-SiO2): Model III
Number of atoms: 72
Supercell side: 10.3004 Å
Average Si--O: 1.594 Å
Average Si--O--Si: 136.9
Generation procedure:
Model generated by first-principles MD
Reference papers:
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Luigi Giacomazzi, P. Umari, and Alfredo Pasquarello
Medium-range structure of vitreous SiO2 obtained
through first-principles investigation of vibrational spectra,
Physical Review B 79, 064202 (2009).
Used for calculations of:
- Neutron and x-ray structure factors
- Ring statistics
- Electronic and vibrational density of states
- Neutron vibrational density of states
- Dielectric function in the infrared region
- Raman spectra (non- resonant)
Atomic positions files:
atomic positions (XYZ)