| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.928 | 0.037 | -0.098 | True |
| 2 | 0.037 | 19.883 | 0.011 | True |
| 3 | -0.098 | 0.011 | 19.739 | True |
| Lengths: | 19.928 | 19.883 | 19.739 |
| Angles: | 89.936 | 90.568 | 89.787 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 66 |
| Total energy | -584.982 eV |
| Maximum force | 0.042 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.642 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 | 1b5c4448baaae050086f79b69f9e37ca |
| Username | mse-gucc |
| Volume of unit cell | 7821.192 Ang3 |