| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.801 | -0.013 | 0.216 | True |
| 2 | -0.012 | 16.165 | -0.121 | True |
| 3 | 0.216 | -0.123 | 16.739 | True |
| Lengths: | 16.802 | 16.166 | 16.741 |
| Angles: | 90.849 | 88.525 | 90.094 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 195 |
| Total energy | -596.246 eV |
| Maximum force | 0.313 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.765 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 | de23cd317bbb1fd275e2324b03f11a7d |
| Username | mse-gucc |
| Volume of unit cell | 4545.284 Ang3 |