Title: | Fe3_9CO |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28638 |
Program: | vasp 5.4.4 |
Author: | Ruiz, Andrea |
Formula: | C105Fe3N128O9 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.05 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 1156.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | 0.1E-03 |
POTIM: | 0.2000 |
a = 14.209827162242549 |
b = 14.212355115608084 |
c = 25.000000001827477 |
α = 90.0 |
β = 90.0 |
γ = 59.97 |
7.101527505 | 12.308025635 | 0.000211465 |
-7.104055850 | 12.309485302 | -0.000109900 |
0.000297477 | 0.000053678 | 25.000000000 |
Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
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x | y | z | u | v | w |
x | y | z | Basis |
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