Title: | C8 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9116 |
Program: | vasp 5.3.5 |
Author: | Ortuño, Manuel |
Formula: | C39H52O5P4Pd100 |
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: | 1258.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-05 |
POTIM: | 0.0150 |
LVDW: | T |
VDW VERSION: | D 2 |
a = 13.88449955 |
b = 13.884499549884293 |
c = 26.802099228 |
α = 90.0 |
β = 90.0 |
γ = 120.0 |
13.884499550 | 0.000000000 | 0.000000000 |
-6.942249775 | 12.024329329 | 0.000000000 |
0.000000000 | 0.000000000 | 26.802099228 |
Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
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x | y | z | u | v | w |
x | y | z | Basis |
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