| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.495 | -0.062 | -0.219 | True |
| 2 | -0.062 | 16.447 | 0.067 | True |
| 3 | -0.219 | 0.067 | 16.040 | True |
| Lengths: | 16.496 | 16.447 | 16.042 |
| Angles: | 89.524 | 91.545 | 90.436 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 13 |
| Total energy | -593.931 eV |
| Maximum force | 0.668 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 45.359 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 | a2bfac3b8e34421cf27198a8905f3ec8 |
| Username | mse-gucc |
| Volume of unit cell | 4350.536 Ang3 |