Model structure of vitreous silica (v-SiO2): Model I
Number of atoms: 144
Supercell side: 12.960055 Å
Average Si--O: 1.6 Å
Average Si--O--Si: 148.2
Generation procedure:
Model generated by classical MD combined with first-principles MD
Reference paper:
-
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:
Medium-range structure of vitreous SiO2