| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.100 | 0.472 | 0.100 | True |
| 2 | 0.474 | 18.662 | 0.283 | True |
| 3 | 0.098 | 0.282 | 18.222 | True |
| Lengths: | 19.106 | 18.670 | 18.225 |
| Angles: | 88.236 | 89.370 | 87.127 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 80 |
| Total energy | -592.609 eV |
| Maximum force | 0.416 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.248 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 | 8dee10ca7d26e37a4b9222d7b7f49c80 |
| Username | mse-gucc |
| Volume of unit cell | 6489.651 Ang3 |