| Title: | /ads_sn2_Co_Cu1 is |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/12744 |
| Program: | vasp 5.4.4 |
| Author: | Li, Qiang |
| Formula: | H23BCo16Cu25NNaO33 |
| Calculation type: | Geometry optimization |
| Functional: | PBE+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
| SIGMA: | 0.10 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 649.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | -.3E-01 |
| POTIM: | 0.1500 |
| LDAUL: | 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 |
| LDAUU: | 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 |
| LDAUJ: | 1.00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 |
| a = 12.884071500520442 |
| b = 12.884071500394077 |
| c = 19.066404759102195 |
| α = 90.62 |
| β = 89.38 |
| γ = 120.93 |
| Co | 9.00 |
| O | 6.00 |
| H | 1.00 |
| Cu | 11.00 |
| O | 6.00 |
| B | 3.00 |
| N | 5.00 |
| H | 1.00 |
| Na |
| a = 12.884071500520442 |
| b = 12.884071500394077 |
| c = 19.066404759102195 |
| α = 90.62 |
| β = 89.38 |
| γ = 120.93 |
| Co | 9.00 |
| O | 6.00 |
| H | 1.00 |
| Cu | 11.00 |
| O | 6.00 |
| B | 3.00 |
| N | 5.00 |
| H | 1.00 |
| Na |