| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.646 | 0.092 | 0.042 | True |
| 2 | 0.092 | 17.255 | 0.313 | True |
| 3 | 0.040 | 0.312 | 15.970 | True |
| Lengths: | 17.646 | 17.258 | 15.973 |
| Angles: | 87.842 | 89.713 | 89.395 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 255 |
| Total energy | -595.461 eV |
| Maximum force | 0.814 eV/Ang |
| Maximum stress on unit cell | 0.001 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 | 1 |
| Random (unique) ID | a068db8c13235ea3bb701c9aa5dd38a8 |
| Username | mse-gucc |
| Volume of unit cell | 4860.877 Ang3 |