| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.359 | 0.429 | -0.005 | True |
| 2 | 0.429 | 18.238 | -0.089 | True |
| 3 | -0.005 | -0.089 | 17.889 | True |
| Lengths: | 18.364 | 18.243 | 17.889 |
| Angles: | 90.567 | 90.039 | 87.313 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 160 |
| Total energy | -598.231 eV |
| Maximum force | 0.727 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | db0a40e89f5c87ca54c3c6bbe5a11ac4 |
| Username | mse-gucc |
| Volume of unit cell | 5986.117 Ang3 |