| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.173 | -1.643 | 0.266 | True |
| 2 | -1.642 | 15.635 | -0.837 | True |
| 3 | 0.268 | -0.836 | 15.354 | True |
| Lengths: | 15.264 | 15.743 | 15.379 |
| Angles: | 96.251 | 87.676 | 102.210 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 130 |
| Total energy | -594.058 eV |
| Maximum force | 0.728 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | 2 |
| Random (unique) ID | 5c40f4028c7475004cdabf1628acaf01 |
| Username | mse-gucc |
| Volume of unit cell | 3589.963 Ang3 |