| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.422 | -0.502 | 0.199 | True |
| 2 | -0.502 | 16.953 | -0.143 | True |
| 3 | 0.200 | -0.143 | 16.568 | True |
| Lengths: | 16.431 | 16.961 | 16.570 |
| Angles: | 90.996 | 88.600 | 93.452 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 238 |
| Total energy | -595.094 eV |
| Maximum force | 0.632 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.664 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 9b97278210bacc364028ccc5caa243d8 |
| Username | mse-gucc |
| Volume of unit cell | 4607.285 Ang3 |