| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.970 | 0.918 | 0.286 | True |
| 2 | 0.915 | 16.377 | 0.291 | True |
| 3 | 0.286 | 0.291 | 14.836 | True |
| Lengths: | 15.999 | 16.405 | 14.841 |
| Angles: | 87.799 | 87.811 | 83.496 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 146 |
| Total energy | -596.923 eV |
| Maximum force | 0.344 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 | 7d8552eee5f28eaf70446e6e2ac49303 |
| Username | mse-gucc |
| Volume of unit cell | 3865.164 Ang3 |