| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.768 | -0.009 | 0.084 | True |
| 2 | -0.009 | 19.635 | 0.046 | True |
| 3 | 0.084 | 0.046 | 19.754 | True |
| Lengths: | 19.768 | 19.636 | 19.754 |
| Angles: | 89.734 | 89.513 | 90.050 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 62 |
| Total energy | -586.037 eV |
| Maximum force | 0.063 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 | 60909e28ec98f03d0034ffe3af49a7aa |
| Username | mse-gucc |
| Volume of unit cell | 7667.294 Ang3 |