| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.634 | -0.324 | 0.082 | True |
| 2 | -0.324 | 18.800 | -0.073 | True |
| 3 | 0.082 | -0.073 | 18.410 | True |
| Lengths: | 18.637 | 18.802 | 18.410 |
| Angles: | 90.455 | 89.490 | 91.986 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 220 |
| Total energy | -594.009 eV |
| Maximum force | 0.405 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.671 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 | cd8db8f9ee1ebcf235dc69701686c451 |
| Username | mse-gucc |
| Volume of unit cell | 6446.982 Ang3 |