| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.268 | 0.616 | 0.085 | True |
| 2 | 0.619 | 15.306 | 0.017 | True |
| 3 | 0.085 | 0.017 | 16.518 | True |
| Lengths: | 17.279 | 15.319 | 16.518 |
| Angles: | 89.866 | 89.423 | 85.641 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 162 |
| Total energy | -598.801 eV |
| Maximum force | 0.878 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.953 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 | 538d6c326d1f4557a035a8a36405f5c6 |
| Username | mse-gucc |
| Volume of unit cell | 4359.209 Ang3 |