Crystal system: monoclinic
a: | 19.2674511 Å |
b: | 7.788913725 Å |
c: | 8.763167748 Å |
α: | 89.999996° |
β: | 95.37403453° |
γ: | 89.9995604° |
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
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