| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.323 | 0.134 | -0.265 | True |
| 2 | 0.134 | 15.190 | 0.795 | True |
| 3 | -0.266 | 0.797 | 16.708 | True |
| Lengths: | 15.326 | 15.212 | 16.729 |
| Angles: | 84.282 | 91.878 | 89.044 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 153 |
| Total energy | -594.713 eV |
| Maximum force | 1.199 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | 7bdd82b609da7afc4fd110993e11997e |
| Username | mse-gucc |
| Volume of unit cell | 3877.923 Ang3 |