| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.582 | -0.042 | -0.143 | True |
| 2 | -0.042 | 19.270 | -0.009 | True |
| 3 | -0.144 | -0.009 | 19.067 | True |
| Lengths: | 19.583 | 19.270 | 19.067 |
| Angles: | 90.055 | 90.850 | 90.246 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 81 |
| Total energy | -593.856 eV |
| Maximum force | 0.184 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.664 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 | 841cd7779aebf9624176e8fbeb2a902b |
| Username | mse-gucc |
| Volume of unit cell | 7194.553 Ang3 |