Title: | /opt/intermediates/Ir/CH3I hcp |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26873 |
Program: | vasp 5.4.4 |
Author: | Pablo-García, Sergio |
Formula: | CH3IIr36 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.10 |
ISMEAR: | 1 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 338.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | -.3E-01 |
POTIM: | 0.1000 |
a = 8.143749 |
b = 8.143748303092686 |
c = 21.649343 |
α = 90.0 |
β = 90.0 |
γ = 60.0 |
8.143749000 | 0.000000000 | 0.000000000 |
4.071874000 | 7.052693000 | 0.000000000 |
0.000000000 | 0.000000000 | 21.649343000 |
Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
---|---|---|---|---|---|---|---|---|
x | y | z | u | v | w |
x | y | z | Basis |
---|
Scheme - Gamma
5 | 5 | 1 |
0 | 0 | 0 |