DFT-GIPAW NMR properties of sodium-silicate glasses

DFT-GIPAW calculations (with VASP) of NMR properties of structural models of SiO2-Na2O glasses generated by classical and ab-initio molecular dynamics simulations. The database contains compositions with 10%, 20%, 30%, 40% and 50% mol. Na2O (10Na, 20Na, 30Na, 40Na and 50Na) with 300 atoms and 600 atoms, aiMD models of 700 atoms with 22.5% and 43.1% mol. Na2O (NS22.5 and NS43.1).

Structures (300 atoms) have been extracted at 300K, 1000K, 1500K and 2000K (300K.zip, 1000K.zip, 1500K.zip and 2000K.zip) . Models at 300K have been optimized by CP2K before DFT-GIPAW (cellopt.zip). Similarly structures of 600 atoms at 300K and 1000K ( 600at_300K.zip and 600at_1000K.zip) are provided, in addition to aimd structures at 300K (CP2K) ( NS22.5 and NS43.1) aimd.zip and aimd_test.zip.

For a detailed description, see DATABASE.pdf.

For each composition, ascii files POSCAR ,  ISOCAR, EFGCAR  and EFG_TCAR are provided.

POSCAR : standard VASP file

ISOCAR, EFGCAR and EFG_TCAR are modified POSCAR-type file with NMR parameters as described in the header line (see file) :

ISOCAR: atom (ppm) sigma_iso (Direct) x y z

EFGCAR: atom (MHz) Cq nq (Direct) x y z

EFG_TCAR:  atom V/A2 xx xy xz yx yy yz zx zy zz (Direct) x y z