Table 5.
Results of CASTEP calculations for Form I at 0 GPa obtained using supercell approach. For more convenient comparison with the results obtained for the unit cell, some values have been divided. * ”c”, “V”, “E”, “F” divided by 2; ** ”a”, “b”, ”c” divided by 2, “V”, “E” “F” divided by 8.
| Supercell | a [Å] | b [Å] | c [Å] | V [Å3] | E [eV] | F [eV] |
|---|---|---|---|---|---|---|
| Experimental | 5.565 | 5.565 | 4.684 | 145.06 | ||
| 1 × 1 × 1 | 5.559 | 5.559 | 4.629 | 143.04 | −2422.631 | −2419.464 |
| 1 × 1 × 2 | 5.560 | 5.560 | 9.260 | 286.25 | −4845.263 | −4838.919 |
| 1 × 1 × 2 * | 5.560 | 5.560 | 4.630 | 143.13 | −2422.631 | −2419.459 |
| 2 × 2 × 2 | 11.125 | 11.125 | 9.260 | 1146.06 | −19381.043 | −19355.623 |
| 2 × 2 × 2 ** | 5.562 | 5.562 | 4.630 | 143.26 | −2422.630 | −2419.453 |