| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.643 | -0.390 | -0.125 | True |
| 2 | -0.390 | 16.586 | 0.060 | True |
| 3 | -0.125 | 0.060 | 16.199 | True |
| Lengths: | 17.648 | 16.590 | 16.199 |
| Angles: | 89.572 | 90.851 | 92.612 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 82 |
| Total energy | -595.938 eV |
| Maximum force | 0.780 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 5.216 years |
| 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 | 43afff9a25d915105b967f26d2f7810d |
| Username | mse-gucc |
| Volume of unit cell | 4737.470 Ang3 |