| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.744 | 0.392 | -0.097 | True |
| 2 | 0.393 | 16.313 | -0.403 | True |
| 3 | -0.097 | -0.403 | 17.177 | True |
| Lengths: | 17.748 | 16.323 | 17.182 |
| Angles: | 92.768 | 90.665 | 87.350 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 248 |
| Total energy | -595.167 eV |
| Maximum force | 1.040 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.664 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 | c9e3d82e98669527641650fe92805f31 |
| Username | mse-gucc |
| Volume of unit cell | 4966.322 Ang3 |