| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 13.405 | 2.380 | -3.071 | True |
| 2 | 2.379 | 11.667 | 2.957 | True |
| 3 | -3.067 | 2.966 | 5.778 | True |
| Lengths: | 13.957 | 12.269 | 7.183 |
| Angles: | 59.751 | 121.114 | 72.821 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 150 |
| Total energy | 175.797 eV |
| Maximum force | 351.870 eV/Ang |
| Maximum stress on unit cell | 2.964 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.687 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 | 2 |
| Random (unique) ID | a90776556baf061954f998b27597ca8a |
| Username | mse-gucc |
| Volume of unit cell | 600.299 Ang3 |