| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.021 | -0.125 | -0.006 | True |
| 2 | -0.125 | 17.797 | 0.207 | True |
| 3 | -0.006 | 0.207 | 18.024 | True |
| Lengths: | 18.021 | 17.798 | 18.025 |
| Angles: | 88.676 | 90.044 | 90.800 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 87 |
| Total energy | -585.585 eV |
| Maximum force | 0.593 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.665 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 | d65716c613a147f4e92319151e03b92c |
| Username | mse-gucc |
| Volume of unit cell | 5779.407 Ang3 |