Crystal system: tetragonal
a: | 33.09384291 Å |
b: | 8.117196858 Å |
c: | 7.939417403 Å |
α: | 89.99905266° |
β: | 89.99117296° |
γ: | 90.00045932° |
Code: FHI-aims
Level of theory: Density Functional Theory (DFT)
Exchange-correlation functional: PBE+TS
K-point grid: 2x5x5
Level of relativity: atomic ZORA
Basis set definition: intermediate