| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.626 | -0.655 | -0.499 | True |
| 2 | -0.654 | 17.169 | 0.018 | True |
| 3 | -0.497 | 0.018 | 17.275 | True |
| Lengths: | 16.646 | 17.181 | 17.282 |
| Angles: | 89.816 | 93.368 | 94.438 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 14 |
| Total energy | -592.196 eV |
| Maximum force | 1.121 eV/Ang |
| Maximum stress on unit cell | 0.005 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.934 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 | c1fea72fecc3f045834dae82008666ca |
| Username | mse-gucc |
| Volume of unit cell | 4919.381 Ang3 |