| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.962 | -1.033 | -0.819 | True |
| 2 | -1.033 | 16.602 | 0.403 | True |
| 3 | -0.818 | 0.402 | 16.006 | True |
| Lengths: | 16.016 | 16.639 | 16.032 |
| Angles: | 86.998 | 95.942 | 97.325 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 246 |
| Total energy | -595.473 eV |
| Maximum force | 1.008 eV/Ang |
| Maximum stress on unit cell | 0.004 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.771 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 | 6c398b8be31905f78bde7d7d74a30b89 |
| Username | mse-gucc |
| Volume of unit cell | 4211.537 Ang3 |