Title: | CuO3P |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/298406 |
Program: | vasp 6.1.0 |
Author: | Yue, Yuxue |
Formula: | C149CuO3P |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.20 |
ISMEAR: | 1 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 630.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | -.5E-01 |
POTIM: | 0.2000 |
a = 12.300000191 |
b = 12.300000190785118 |
c = 20.0 |
α = 90.0 |
β = 90.0 |
γ = 120.0 |
C | 4.000 |
P | 5.000 |
O | 6.000 |
Cu | 11.000 |