GENERAL INFO
| Title: | /termination/A1_term/MOH_H/ZPE ZPE |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/99722 |
| Program: | vasp 6.4.2 |
| Author: | Benzidi, Hind |
| Formula: | C56H79F7I16N7OSn4 |
| Calculation type: | Single point |
| Functional: | N/A |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 4 |
| NELECT: | 561.0000 |
| EDIFF: | |
| POTIM: | 0.0150 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 8.610368344714335 |
| b = 8.459765723366353 |
| c = 44.66771905986151 |
| α = 90.03 |
| β = 104.25 |
| γ = 89.91 |
Nuclei charge
| Sn | 14.000 |
| I | 7.000 |
| N | 5.000 |
| C | 4.000 |
| F | 7.000 |
| H | 1.000 |
| O | 6.000 |
