| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.632 | -0.186 | 0.043 | True |
| 2 | -0.185 | 16.876 | -1.183 | True |
| 3 | 0.046 | -1.184 | 13.671 | True |
| Lengths: | 15.633 | 16.918 | 13.723 |
| Angles: | 98.960 | 89.589 | 91.318 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 224 |
| Total energy | -593.315 eV |
| Maximum force | 0.884 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.285 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 | 6d34406c08e4c475ca608ef7a0b2b21c |
| Username | mse-gucc |
| Volume of unit cell | 3584.184 Ang3 |