Methodology: arxiv:2309.03983
Dataset: arxiv:2309.03983
| Ab initio package | VASP |
| Diamond supercell | 1728 atoms |
| Lattice parameter | 3.567 |
| Functional for scf | HSE06 |
| Functional for relaxation | HSE06 |
| Plane wave cutoff energy | 500 eV |
| Charge augmentation cutoff | 1000 eV |
| Scf convergence criteria | 10-5 eV |
| Relaxation criteria | 10-3 eV/Å |
| Symmetry | OFF (C1) |
| Real space grid spacing | 0.036 Å |
| k-point grid | Gamma only |
| MAPE (short range, exp) | 3.8208% |
| MSPE (short range, exp) | -0.5333% |
| MAPE (medium range, exp) | 1.7909% |
| MSPE (medium range, exp) | -0.1171% |
| Number of lattice sites | 19923 |
| Maximal distance | 30 Å |
| Origin of the coordinate system | close to N (index 1) |
From 30.12.2023: z || <111>
(Prior to 30.12.2023: z || <100>)
#1: index
#2: distance (Å)
#3: x (Å)
#4: y (Å)
#5: z (Å)
#6: Axx (MHz)
#7: Ayy (MHz)
#8: Azz (MHz)
#9: Axy (MHz)
#10: Axz (MHz)
#11: Ayz (MHz)