| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.646 | -0.591 | -0.469 | True |
| 2 | -0.592 | 15.990 | 0.104 | True |
| 3 | -0.470 | 0.104 | 14.468 | True |
| Lengths: | 15.664 | 16.001 | 14.476 |
| Angles: | 89.149 | 93.592 | 94.295 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 245 |
| Total energy | -594.048 eV |
| Maximum force | 0.564 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.687 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 6c54ef6e109aed18a43545244f59c1b7 |
| Username | mse-gucc |
| Volume of unit cell | 3610.894 Ang3 |