| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.356 | -0.132 | 0.032 | True |
| 2 | -0.132 | 18.516 | 0.376 | True |
| 3 | 0.033 | 0.376 | 18.985 | True |
| Lengths: | 18.356 | 18.520 | 18.989 |
| Angles: | 87.703 | 89.808 | 90.817 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 231 |
| Total energy | -590.713 eV |
| Maximum force | 0.490 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.674 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 | 6aad920684f65d92d4115245bff92eff |
| Username | mse-gucc |
| Volume of unit cell | 6449.648 Ang3 |