| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.314 | -0.612 | 0.774 | True |
| 2 | -0.612 | 17.265 | 0.930 | True |
| 3 | 0.774 | 0.930 | 16.625 | True |
| Lengths: | 17.342 | 17.301 | 16.669 |
| Angles: | 83.819 | 84.899 | 93.908 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 205 |
| Total energy | -595.712 eV |
| Maximum force | 1.143 eV/Ang |
| Maximum stress on unit cell | 0.003 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 | c3eb339eee39266ed5e466f991971c34 |
| Username | mse-gucc |
| Volume of unit cell | 4937.039 Ang3 |