Table 2.
DFT parameters for the APL calculations of the POCC derivative structures.
| POCC structure(s) | Degeneracy gi | Lattice type | Supercell | number of atoms | k-point grid supercell | k-point grid relaxations |
|---|---|---|---|---|---|---|
| 01–12 | 10 | rhl | 3 × 3 × 1 | 270 | 4 × 4 × 1 | 12 × 12 × 1 |
| 13–24 | 10 | orci | 4 × 3 × 1 | 240 | 3 × 3 × 2 | 12 × 9 × 2 |
| 25–36 | 10 | mclc | 3 × 1 × 2 | 120 | 4 × 4 × 3 | 12 × 4 × 6 |
| 37–48 | 10 | bct | 3 × 3 × 1 | 180 | 4 × 4 × 2 | 12 × 12 × 2 |
| 49 | 120 | mclc | 2 × 3 × 2 | 240 | 3 × 3 × 3 | 6 × 9 × 6 |
rhl rhombohedral, orci body-centered orthorhombic, bct body-centered tetragonal, mclc base-centered monoclinic.