| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.628 | -0.050 | 0.296 | True |
| 2 | -0.048 | 16.869 | -0.134 | True |
| 3 | 0.291 | -0.130 | 16.279 | True |
| Lengths: | 16.631 | 16.870 | 16.282 |
| Angles: | 90.913 | 87.952 | 90.344 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 16 |
| Total energy | -597.082 eV |
| Maximum force | 0.389 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 45.357 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 | 19ad4167ff16331fb921a1f48f73f918 |
| Username | mse-gucc |
| Volume of unit cell | 4564.732 Ang3 |