| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.348 | 0.165 | -0.067 | True |
| 2 | 0.164 | 19.112 | -0.008 | True |
| 3 | -0.067 | -0.008 | 19.144 | True |
| Lengths: | 19.349 | 19.113 | 19.144 |
| Angles: | 90.050 | 90.400 | 89.019 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 77 |
| Total energy | -617.176 eV |
| Maximum force | 0.286 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.686 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | dd8633f374073fc7611fe85e84f98eca |
| Username | mse-gucc |
| Volume of unit cell | 7078.357 Ang3 |