| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.761 | -0.039 | 0.051 | True |
| 2 | -0.039 | 19.654 | 0.041 | True |
| 3 | 0.050 | 0.041 | 19.635 | True |
| Lengths: | 19.761 | 19.654 | 19.635 |
| Angles: | 89.761 | 89.707 | 90.224 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 67 |
| Total energy | -586.998 eV |
| Maximum force | 0.047 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 | 1 |
| Random (unique) ID | 25d320cbd091b5503fefc653829d4979 |
| Username | mse-gucc |
| Volume of unit cell | 7625.606 Ang3 |