Table 1. Crystallographic Information and Brillouin Zone Sampling for the Calculated Materialsa.
| system | space group type | lattice parameters [Å] | calculated cell | k-point mesh |
|---|---|---|---|---|
| β-N2b | P63/mmc | a = 4.050c | 1 × 1 × 1 | 5 × 5 × 3 |
| c = 6.604 | ||||
| CO2 | Pa3̅ | a = 5.494235 | 1 × 1 × 1 | 4 × 4 × 4 |
| diamond | Fd3̅m | a = 3.56660636 | 1 × 1 × 1 | 4 × 4 × 4 |
| BN (zincblende) | F4̅3m | a = 3.6137 | 1 × 1 × 1 | 4 × 4 × 4 |
| graphite | P63/mmc | a = 2.46438 | 2 × 2 × 1 | 4 × 4 × 3 |
| c = 6.711 | ||||
| BN-b | P63/mmc | a = 2.50432339 | 2 × 2 × 1 | 4 × 4 × 3 |
| c = 6.658852 | ||||
| MgB2 | P6/mmm | a = 3.084640 | 2 × 2 × 1 | 3 × 3 × 5 |
| c = 3.5199 | ||||
| LiCl | Fm3̅m | a = 5.1295241 | 1 × 1 × 1 | 4 × 4 × 4 |
| NaCl | Fm3̅m | a = 5.791542 | 1 × 1 × 1 | 4 × 4 × 4 |
| MgO | Fm3̅m | a = 4.21343 | 1 × 1 × 1 | 4 × 4 × 4 |
| Al | Fm3̅m | a = 4.049438 | 1 × 1 × 1 | 4 × 4 × 4 |
| Na | Im3®m | a = 4.23544 | 1 × 1 × 1 | 4 × 4 × 4 |
a
Lattice parameters are given for the crystallographic cell, and calculated cells are specified as multiples of the crystallographic cell.
b
The z coordinate for the Wyckoff site is calculated assuming a bond length of 1.108 Å and that the molecule center is located at the symmetry center of the space group P63/mmc, as in ref (45).
c
Lattice parameters taken from ref (46).