| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.726 | 0.004 | -0.072 | True |
| 2 | 0.004 | 19.805 | 0.023 | True |
| 3 | -0.072 | 0.023 | 19.733 | True |
| Lengths: | 19.726 | 19.805 | 19.733 |
| Angles: | 89.869 | 90.419 | 89.975 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 152 |
| Total energy | -597.532 eV |
| Maximum force | 0.080 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.686 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 | c6fbb0325035fbeff84f2a7c0d626bc2 |
| Username | mse-gucc |
| Volume of unit cell | 7709.117 Ang3 |