| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.995 | -0.026 | -0.119 | True |
| 2 | -0.026 | 18.232 | 0.106 | True |
| 3 | -0.119 | 0.106 | 18.336 | True |
| Lengths: | 17.996 | 18.232 | 18.336 |
| Angles: | 89.337 | 90.751 | 90.166 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 70 |
| Total energy | -619.194 eV |
| Maximum force | 0.723 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.920 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 | ac431477411c0841e156f8a874eba671 |
| Username | mse-gucc |
| Volume of unit cell | 6015.106 Ang3 |