| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.833 | 0.259 | -0.604 | True |
| 2 | 0.259 | 16.734 | 0.533 | True |
| 3 | -0.607 | 0.535 | 17.262 | True |
| Lengths: | 16.845 | 16.745 | 17.281 |
| Angles: | 86.434 | 94.042 | 88.299 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 46 |
| Total energy | -616.772 eV |
| Maximum force | 1.270 eV/Ang |
| Maximum stress on unit cell | 0.002 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 | eb78a8113f21795553ff91e76264a675 |
| Username | mse-gucc |
| Volume of unit cell | 4850.009 Ang3 |