| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.287 | -0.176 | 0.082 | True |
| 2 | -0.176 | 16.836 | 0.300 | True |
| 3 | 0.081 | 0.300 | 16.674 | True |
| Lengths: | 18.288 | 16.839 | 16.677 |
| Angles: | 87.950 | 89.475 | 91.147 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 145 |
| Total energy | -594.683 eV |
| Maximum force | 0.723 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.763 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 | 2 |
| Random (unique) ID | 73466eb5f748bec7bc06efcbc3fe114f |
| Username | mse-gucc |
| Volume of unit cell | 5131.039 Ang3 |