| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.224 | 0.655 | 0.578 | True |
| 2 | 0.655 | 16.017 | 0.074 | True |
| 3 | 0.578 | 0.073 | 16.573 | True |
| Lengths: | 16.248 | 16.030 | 16.583 |
| Angles: | 89.402 | 85.954 | 85.339 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 208 |
| Total energy | -592.295 eV |
| Maximum force | 0.445 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 | 92b6494b9023dd0d831465708f5fd226 |
| Username | mse-gucc |
| Volume of unit cell | 4294.041 Ang3 |