| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.956 | 0.866 | 0.101 | True |
| 2 | 0.877 | 14.987 | -0.588 | True |
| 3 | 0.105 | -0.587 | 15.281 | True |
| Lengths: | 15.980 | 15.024 | 15.292 |
| Angles: | 94.414 | 89.366 | 83.565 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 110 |
| Total energy | -623.037 eV |
| Maximum force | 0.364 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 | 8d926b12d66b7a84eb08997019728464 |
| Username | mse-gucc |
| Volume of unit cell | 3636.677 Ang3 |