| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.007 | -0.521 | 0.055 | True |
| 2 | -0.521 | 16.954 | 0.416 | True |
| 3 | 0.055 | 0.416 | 17.567 | True |
| Lengths: | 17.015 | 16.967 | 17.572 |
| Angles: | 87.245 | 89.678 | 93.509 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 207 |
| Total energy | -595.370 eV |
| Maximum force | 0.871 eV/Ang |
| Maximum stress on unit cell | 0.001 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 | 232790579aaf3cd264df26e5d14edfe5 |
| Username | mse-gucc |
| Volume of unit cell | 5057.478 Ang3 |