Configurations of paramagnetic point defects in tin doped silica glass

In this repository the following Sn-doped Silica paramagnetic configurations are given: 

i) 84 Sn-STE configurations of which 36 are from silica Model I (108 atoms) and       48 from silica Model II (144 atoms)  ii)   Sn-E' configurations (56 from Model I and 68 from Model II)  iii)  Sn-FO configurations  (8 from Model I and 12 from Model II)  These configurations have been used for the analysis as shown in Figs 2 and 4 of the paper:

L. Giacomazzi et al. 

"Identification of paramagnetic centers in irradiated Sn-doped silicon dioxide by first-principles" 

 to be published (2024).

Configurations are given using the .xsf (xcrysden) format for structure files   with positions and cell sides specified in angstrom. Trieste 25.1.2024Luigi Giacomazzi (CNR-IOM)  ------------------------------------------------------------------------------------ References  Silica Model I:  L. Martin-Samos  et al,  Phys. Rev. B 71, 014116 (2006)   https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.014116 Silica Model II: L. Giacomazzi et al, Phys. Rev. B 79, 064202 (2009)   https://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.064202