Table 1. Unit-cell parameters for the materials used in the two types of simulations, of cementite and four minerals commonly found in granite.
| Name | Cementite | Quartz | Biotite | Orthoclase | Plagioclase |
|---|---|---|---|---|---|
| Crystal system | Orthorhombic | Trigonal | Monoclinic | Monoclinic | Triclinic |
| Space group | Pnma | P3221 | C2/m | C2/m |
|
| a (Å) | 4.51 | 4.92 | 5.33 | 8.56 | 8.19 |
| b (Å) | 5.05 | 4.92 | 9.23 | 13.00 | 12.88 |
| c (Å) | 6.73 | 5.40 | 10.17 | 7.19 | 14.12 |
| α (°) | 90 | 90 | 90 | 90 | 93.30 |
| β (°) | 90 | 90 | 100.16 | 116.02 | 115.79 |
| γ (°) | 90 | 120 | 90 | 90 | 91.12 |
| V (Å3) | 153 | 113 | 493 | 719 | 1342 |