| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 14.998 | -0.669 | 0.074 | True |
| 2 | -0.667 | 16.001 | 0.129 | True |
| 3 | 0.075 | 0.129 | 13.806 | True |
| Lengths: | 15.013 | 16.016 | 13.807 |
| Angles: | 89.016 | 89.431 | 94.938 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 10 |
| Total energy | -595.314 eV |
| Maximum force | 0.692 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 45.354 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 | a5d03ad9f1a6d96881ef7a33595ea751 |
| Username | mse-gucc |
| Volume of unit cell | 3306.728 Ang3 |