| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.485 | 0.336 | 0.263 | True |
| 2 | 0.335 | 17.134 | 0.206 | True |
| 3 | 0.263 | 0.207 | 17.811 | True |
| Lengths: | 17.490 | 17.139 | 17.814 |
| Angles: | 88.629 | 88.281 | 87.770 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 210 |
| Total energy | -594.957 eV |
| Maximum force | 1.165 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.788 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 | 431ddb7bff6fcac258a33c1be61a8b8a |
| Username | mse-gucc |
| Volume of unit cell | 5332.167 Ang3 |