| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.806 | 0.004 | -0.064 | True |
| 2 | 0.004 | 18.848 | 0.162 | True |
| 3 | -0.064 | 0.162 | 18.697 | True |
| Lengths: | 18.806 | 18.849 | 18.697 |
| Angles: | 89.009 | 90.393 | 89.978 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 72 |
| Total energy | -585.420 eV |
| Maximum force | 0.709 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.654 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 | 30ed8372127795cf4bdfc649a3c88cbc |
| Username | mse-gucc |
| Volume of unit cell | 6626.567 Ang3 |