| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 14.041 | 0.360 | -0.281 | True |
| 2 | 0.355 | 12.547 | 1.888 | True |
| 3 | -0.273 | 1.884 | 11.515 | True |
| Lengths: | 14.049 | 12.693 | 11.671 |
| Angles: | 72.205 | 92.235 | 87.119 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 120 |
| Total energy | -587.543 eV |
| Maximum force | 3.780 eV/Ang |
| Maximum stress on unit cell | 0.062 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.205 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 | c5a2801928af108ea7229a4cd3c46174 |
| Username | mse-gucc |
| Volume of unit cell | 1975.953 Ang3 |