| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.471 | 0.111 | 0.182 | True |
| 2 | 0.112 | 16.059 | 0.044 | True |
| 3 | 0.183 | 0.043 | 16.230 | True |
| Lengths: | 17.473 | 16.060 | 16.231 |
| Angles: | 89.687 | 88.759 | 89.237 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 172 |
| Total energy | -591.746 eV |
| Maximum force | 1.113 eV/Ang |
| Maximum stress on unit cell | 0.001 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 | 2e2a37633ac51257e1cedace6ab710ea |
| Username | mse-gucc |
| Volume of unit cell | 4552.968 Ang3 |