| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.967 | 0.297 | 0.235 | True |
| 2 | 0.297 | 15.914 | 0.711 | True |
| 3 | 0.234 | 0.711 | 16.980 | True |
| Lengths: | 15.972 | 15.933 | 16.996 |
| Angles: | 85.029 | 88.325 | 87.830 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 57 |
| Total energy | -619.258 eV |
| Maximum force | 0.505 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.654 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 | 5d338ce852c152ce22bb8295c10edf06 |
| Username | mse-gucc |
| Volume of unit cell | 4304.360 Ang3 |