| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.392 | -0.288 | 0.003 | True |
| 2 | -0.287 | 15.665 | 0.204 | True |
| 3 | 0.003 | 0.205 | 17.384 | True |
| Lengths: | 16.395 | 15.669 | 17.385 |
| Angles: | 88.577 | 89.993 | 92.058 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 263 |
| Total energy | -596.275 eV |
| Maximum force | 1.700 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.650 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 | 64f91abab2fcc843bc7aa10d2d701a38 |
| Username | mse-gucc |
| Volume of unit cell | 4461.738 Ang3 |