| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.289 | 0.387 | 0.020 | True |
| 2 | 0.388 | 15.288 | -0.396 | True |
| 3 | 0.020 | -0.395 | 16.504 | True |
| Lengths: | 16.294 | 15.298 | 16.509 |
| Angles: | 92.853 | 89.894 | 87.185 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 106 |
| Total energy | -619.459 eV |
| Maximum force | 1.057 eV/Ang |
| Maximum stress on unit cell | 0.005 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.934 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 8506e6606bbf403bbdd2cd3cdceb5aeb |
| Username | mse-gucc |
| Volume of unit cell | 4104.944 Ang3 |