| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.765 | -0.309 | 0.151 | True |
| 2 | -0.309 | 16.208 | -0.311 | True |
| 3 | 0.151 | -0.311 | 16.385 | True |
| Lengths: | 16.768 | 16.214 | 16.388 |
| Angles: | 92.196 | 88.935 | 92.157 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 193 |
| Total energy | -594.278 eV |
| Maximum force | 0.903 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.674 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 | d633fa88c9f44cb31769fe9c3edc322b |
| Username | mse-gucc |
| Volume of unit cell | 4448.744 Ang3 |