| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.067 | -0.084 | 0.030 | True |
| 2 | -0.084 | 19.081 | -0.070 | True |
| 3 | 0.029 | -0.070 | 19.128 | True |
| Lengths: | 19.067 | 19.081 | 19.128 |
| Angles: | 90.418 | 89.822 | 90.502 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 88 |
| Total energy | -595.464 eV |
| Maximum force | 0.173 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.668 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 | a705a16855e5a1a7aa59d2144b277f13 |
| Username | mse-gucc |
| Volume of unit cell | 6958.384 Ang3 |