| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.419 | 0.158 | 0.559 | True |
| 2 | 0.158 | 16.822 | 0.505 | True |
| 3 | 0.559 | 0.505 | 16.439 | True |
| Lengths: | 18.428 | 16.830 | 16.456 |
| Angles: | 86.506 | 86.299 | 88.917 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 137 |
| Total energy | -597.307 eV |
| Maximum force | 1.178 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.739 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 | 6cfddc7fe31e52ce7ace6a6e394101b1 |
| Username | mse-gucc |
| Volume of unit cell | 5083.044 Ang3 |