| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.146 | 0.032 | -0.071 | True |
| 2 | 0.032 | 18.881 | -0.220 | True |
| 3 | -0.071 | -0.220 | 18.941 | True |
| Lengths: | 19.146 | 18.882 | 18.942 |
| Angles: | 91.336 | 90.427 | 89.807 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 164 |
| Total energy | -600.182 eV |
| Maximum force | 0.421 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | 2111876cc9b9331aa79d2cbe8d33b308 |
| Username | mse-gucc |
| Volume of unit cell | 6845.934 Ang3 |