| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.789 | -0.032 | -0.124 | True |
| 2 | -0.032 | 17.482 | -0.032 | True |
| 3 | -0.125 | -0.032 | 16.674 | True |
| Lengths: | 17.789 | 17.482 | 16.674 |
| Angles: | 90.212 | 90.829 | 90.209 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 21 |
| Total energy | -596.337 eV |
| Maximum force | 1.042 eV/Ang |
| Maximum stress on unit cell | 0.003 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 45.358 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 | 4eefda73734365143d1a9b29d5592be8 |
| Username | mse-gucc |
| Volume of unit cell | 5184.820 Ang3 |