| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.702 | -0.279 | 0.084 | True |
| 2 | -0.279 | 17.420 | -0.160 | True |
| 3 | 0.084 | -0.160 | 17.329 | True |
| Lengths: | 16.704 | 17.423 | 17.329 |
| Angles: | 91.058 | 89.426 | 91.877 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 106 |
| Total energy | -589.673 eV |
| Maximum force | 0.877 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.654 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 | 1f4d617b9e721903ebbe4d148e370c8e |
| Username | mse-gucc |
| Volume of unit cell | 5039.682 Ang3 |