Crystal system: tetragonal
a: | 49.61369957 Å |
b: | 7.611533923 Å |
c: | 7.588233144 Å |
α: | 89.99896954° |
β: | 90.00060491° |
γ: | 91.1350882° |
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