| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.270 | -0.303 | 0.563 | True |
| 2 | -0.302 | 15.174 | -0.308 | True |
| 3 | 0.562 | -0.310 | 15.972 | True |
| Lengths: | 15.283 | 15.180 | 15.985 |
| Angles: | 92.313 | 85.853 | 92.318 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 129 |
| Total energy | -587.310 eV |
| Maximum force | 0.836 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 55.234 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 | 8c60a210d251c104ddb4ff6dfd34837a |
| Username | mse-gucc |
| Volume of unit cell | 3693.199 Ang3 |