| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.434 | 0.136 | -0.425 | True |
| 2 | 0.136 | 16.371 | -0.390 | True |
| 3 | -0.426 | -0.391 | 18.089 | True |
| Lengths: | 16.440 | 16.376 | 18.098 |
| Angles: | 92.613 | 92.842 | 89.016 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 262 |
| Total energy | -592.949 eV |
| Maximum force | 1.314 eV/Ang |
| Maximum stress on unit cell | 0.003 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 | fbfd8d0d522d811ee11e81a7fb36f18f |
| Username | mse-gucc |
| Volume of unit cell | 4860.796 Ang3 |