Title: | /Vibrational-modes freq-CO3-6 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27007 |
Program: | vasp 5.4.4 |
Author: | Dattila, Federico |
Formula: | CCu288O130 |
Calculation type: | Frequencies |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 3952.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-05 |
POTIM: | 0.0200 |
a = 21.114392379 |
b = 21.114392379021456 |
c = 23.685899735 |
α = 90.0 |
β = 90.0 |
γ = 120.0 |
21.114392379 | 0.000000000 | 0.000000000 |
-10.557196189 | 18.285600186 | 0.000000000 |
0.000000000 | 0.000000000 | 23.685899735 |
Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
---|---|---|---|---|---|---|---|---|
x | y | z | x | y | z |
x | y | z | Basis |
---|
Scheme - Gamma
1 | 1 | 1 |
0 | 0 | 0 |