| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.768 | 0.088 | 0.015 | True |
| 2 | 0.088 | 19.633 | -0.066 | True |
| 3 | 0.015 | -0.066 | 19.540 | True |
| Lengths: | 19.768 | 19.633 | 19.540 |
| Angles: | 90.388 | 89.911 | 89.488 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 7 |
| Total energy | -596.924 eV |
| Maximum force | 0.043 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 45.359 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 | c1879ccc7eaf05e992437d3473e89c7b |
| Username | mse-gucc |
| Volume of unit cell | 7583.240 Ang3 |