| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 13.371 | -0.299 | -0.020 | True |
| 2 | -0.293 | 10.688 | 0.526 | True |
| 3 | -0.022 | 0.526 | 12.100 | True |
| Lengths: | 13.374 | 10.705 | 12.111 |
| Angles: | 84.695 | 90.245 | 92.851 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 123 |
| Total energy | -583.021 eV |
| Maximum force | 3.149 eV/Ang |
| Maximum stress on unit cell | 0.094 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.769 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 | 2 |
| Random (unique) ID | 2e26fe8ff5089af70c2d7c34d4229026 |
| Username | mse-gucc |
| Volume of unit cell | 1724.406 Ang3 |