| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.268 | 0.061 | 0.041 | True |
| 2 | 0.061 | 18.555 | 0.478 | True |
| 3 | 0.041 | 0.478 | 19.150 | True |
| Lengths: | 19.268 | 18.561 | 19.156 |
| Angles: | 87.096 | 89.752 | 89.629 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 116 |
| Total energy | -593.900 eV |
| Maximum force | 0.308 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.654 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 | ed32b14e915bde40455cbdae43e5e777 |
| Username | mse-gucc |
| Volume of unit cell | 6841.962 Ang3 |