| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.289 | 0.584 | -0.032 | True |
| 2 | 0.584 | 16.773 | -0.231 | True |
| 3 | -0.031 | -0.231 | 16.327 | True |
| Lengths: | 17.299 | 16.785 | 16.328 |
| Angles: | 91.604 | 90.241 | 86.068 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 143 |
| Total energy | -590.549 eV |
| Maximum force | 0.620 eV/Ang |
| Maximum stress on unit cell | 0.000 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 | 2 |
| Random (unique) ID | 3ecb5144866de8949ed1f015ae208d6e |
| Username | mse-gucc |
| Volume of unit cell | 4728.098 Ang3 |