Crystal system: triclinic
| a: | 12.34345739 Å |
| b: | 12.20835925 Å |
| c: | 32.36052428 Å |
| α: | 89.88067874° |
| β: | 83.75715796° |
| γ: | 90.21797821° |
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE
K-point grid: 4*4*2
Level of relativity: atomic ZORA with SOC
Basis set definition: tight
Numerical accuracy: force convergence 5e-3 eV/AA
Comment: This is a variant of structure 1885, rotated to use the c axis instead of the a axis as the out of plane axis. This structure is constructed based on the experimental c(2*2)*2 (PEA)2PbI4 published by Du. et al. (doi: 10.1021/acs.inorgchem.7b01094.)