| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.511 | -0.065 | -0.020 | True |
| 2 | -0.065 | 19.362 | 0.037 | True |
| 3 | -0.020 | 0.037 | 19.415 | True |
| Lengths: | 19.511 | 19.362 | 19.415 |
| Angles: | 89.779 | 90.120 | 90.383 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 118 |
| Total energy | -616.410 eV |
| Maximum force | 0.166 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.654 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 63ada0eea359011176223be511fe2543 |
| Username | mse-gucc |
| Volume of unit cell | 7334.383 Ang3 |