| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.647 | -0.042 | 0.071 | True |
| 2 | -0.042 | 19.513 | -0.054 | True |
| 3 | 0.071 | -0.054 | 19.612 | True |
| Lengths: | 19.647 | 19.513 | 19.612 |
| Angles: | 90.317 | 89.584 | 90.248 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 252 |
| Total energy | -592.968 eV |
| Maximum force | 0.193 eV/Ang |
| Maximum stress on unit cell | 0.000 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 | ec17d3a4e0704747433fdd037674e9be |
| Username | mse-gucc |
| Volume of unit cell | 7518.370 Ang3 |