| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.027 | 0.016 | -0.094 | True |
| 2 | 0.016 | 19.111 | 0.094 | True |
| 3 | -0.094 | 0.093 | 18.617 | True |
| Lengths: | 19.027 | 19.111 | 18.617 |
| Angles: | 89.434 | 90.571 | 89.905 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 107 |
| Total energy | -592.796 eV |
| Maximum force | 0.313 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.604 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 | 2 |
| Random (unique) ID | b775b61347a5106ed1d90457be9345bd |
| Username | mse-gucc |
| Volume of unit cell | 6768.998 Ang3 |