Crystal system: orthorhombic
a: | 28.82929846 Å |
b: | 8.808198306 Å |
c: | 9.185525184 Å |
α: | 89.99937054° |
β: | 89.97066632° |
γ: | 90.01580536° |
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE
K-point grid: 2×4×4
Level of relativity: atomic ZORA
Basis set definition: NAO
External repositories: