| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.565 | 0.037 | 0.025 | True |
| 2 | 0.037 | 19.239 | -0.024 | True |
| 3 | 0.025 | -0.024 | 19.617 | True |
| Lengths: | 19.565 | 19.239 | 19.617 |
| Angles: | 90.142 | 89.856 | 89.781 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 165 |
| Total energy | -601.282 eV |
| Maximum force | 0.209 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.686 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 | 49e84e213db5cebdbff2c0d786aeaa3e |
| Username | mse-gucc |
| Volume of unit cell | 7383.991 Ang3 |