| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.750 | -0.107 | 0.116 | True |
| 2 | -0.107 | 19.700 | 0.021 | True |
| 3 | 0.116 | 0.021 | 19.867 | True |
| Lengths: | 19.751 | 19.700 | 19.868 |
| Angles: | 89.880 | 89.331 | 90.619 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 68 |
| Total energy | -587.045 eV |
| Maximum force | 0.026 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.615 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 | d8a1945f0f060dca3aaabb3f61cde89b |
| Username | mse-gucc |
| Volume of unit cell | 7729.419 Ang3 |