| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.666 | -0.014 | -0.196 | True |
| 2 | -0.014 | 17.755 | 0.113 | True |
| 3 | -0.196 | 0.113 | 17.061 | True |
| Lengths: | 16.667 | 17.756 | 17.063 |
| Angles: | 89.256 | 91.332 | 90.099 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 191 |
| Total energy | -592.695 eV |
| Maximum force | 1.072 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 55.234 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 | 728c37e1f9fc40f642e43bb61c17b1e8 |
| Username | mse-gucc |
| Volume of unit cell | 5047.702 Ang3 |