Table 1.
Calculated total energy with reduction in the energy per atom in the seven structural domains.
| Domain | Cell dimen: a × b × c (Å) | # of atoms | Initial energy (eV) | Final energy (eV) | ΔE/atom (eV/atom) | ΔE/atom (kJ/mol) | ΔE/atom (kcal/mol) |
|---|---|---|---|---|---|---|---|
| NTD | 64.428 × 51.855 × 73.509 | 3459 | −21120.58 | −21224.03 | 0.0299 | 2.8857 | 0.6897 |
| SD1 | 38.487 × 61.424 × 61.096 | 391 | −2370.90 | −2379.21 | 0.0212 | 2.0502 | 0.4900 |
| RBD | 48.453 × 48.825 × 63.166 | 2100 | −12890.48 | −12944.23 | 0.0256 | 2.4696 | 0.5902 |
| SD2 | 63.635 × 69.596 × 82.795 | 1912 | −11631.10 | −11692.36 | 0.0320 | 3.0913 | 0.7388 |
| FP | 73.587 × 76.165 × 96.654 | 2130 | −12913.56 | −12964.66 | 0.0240 | 2.3149 | 0.5533 |
| HR1-CH | 53.277 × 47.476 × 109.584 | 2786 | −16854.37 | −16923.84 | 0.0249 | 2.4060 | 0.5751 |
| CD | 48.347 × 64.427 × 90.932 | 1710 | −10497.60 | −10548.65 | 0.0299 | 2.8810 | 0.6886 |