| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.355 | -0.004 | -0.127 | True |
| 2 | -0.004 | 19.391 | 0.068 | True |
| 3 | -0.127 | 0.068 | 19.305 | True |
| Lengths: | 19.356 | 19.391 | 19.306 |
| Angles: | 89.595 | 90.754 | 90.022 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 154 |
| Total energy | -593.214 eV |
| Maximum force | 0.187 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.686 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 | 45797d85b09fb79facf21e887bd285cc |
| Username | mse-gucc |
| Volume of unit cell | 7245.350 Ang3 |