| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.314 | -0.021 | 0.082 | True |
| 2 | -0.021 | 19.434 | -0.058 | True |
| 3 | 0.082 | -0.058 | 19.393 | True |
| Lengths: | 19.315 | 19.434 | 19.393 |
| Angles: | 90.340 | 89.515 | 90.124 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 223 |
| Total energy | -591.701 eV |
| Maximum force | 0.177 eV/Ang |
| Maximum stress on unit cell | 0.000 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 | d5baf26c57eef0439b0241ec740a853c |
| Username | mse-gucc |
| Volume of unit cell | 7278.839 Ang3 |