| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.715 | 0.626 | -0.029 | True |
| 2 | 0.628 | 15.812 | -0.143 | True |
| 3 | -0.029 | -0.143 | 14.903 | True |
| Lengths: | 16.727 | 15.825 | 14.903 |
| Angles: | 91.071 | 90.233 | 85.580 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 132 |
| Total energy | -592.813 eV |
| Maximum force | 0.981 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 | 2 |
| Random (unique) ID | 1c975bb7f16421510a4f3b9ddc3023b9 |
| Username | mse-gucc |
| Volume of unit cell | 3932.583 Ang3 |