Crystal system: triclinic
| a: | 12.20369939 Å |
| b: | 12.0729374 Å |
| c: | 17.33412864 Å |
| α: | 100.0374291° |
| β: | 106.3909272° |
| γ: | 90.0081498° |
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE (with TS scheme to account for the Van der Waals effect)
K-point grid: 4*4*2
Basis set definition: tight
Numerical accuracy: force convergence 5e-3 eV/AA
Comment: This is a hypothetical, computationally generated structure that is intentionally NOT consistent with the experimental structure of (PEA)2PbI4. Rather, the organic molecule configuration of this structure is borrowed from (PEA)2PbBr4 structure (data ID 1890) but inorganic component is PbI4, then computationally fully optimized using DFT-PBE+TS.