| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.421 | 0.460 | -0.426 | True |
| 2 | 0.460 | 16.392 | -0.089 | True |
| 3 | -0.426 | -0.089 | 17.166 | True |
| Lengths: | 16.433 | 16.398 | 17.171 |
| Angles: | 90.647 | 92.917 | 86.778 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 83 |
| Total energy | -619.942 eV |
| Maximum force | 0.541 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.685 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 | 89c4a19f4c9d4651440705cfad3b761b |
| Username | mse-gucc |
| Volume of unit cell | 4613.751 Ang3 |