| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.533 | 0.011 | -0.121 | True |
| 2 | 0.011 | 19.657 | 0.040 | True |
| 3 | -0.121 | 0.040 | 19.541 | True |
| Lengths: | 19.533 | 19.657 | 19.542 |
| Angles: | 89.767 | 90.711 | 89.938 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 2 |
| Total energy | -597.550 eV |
| Maximum force | 0.103 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.654 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 | 2120e27db3e3adcf318a291c2f425e58 |
| Username | mse-gucc |
| Volume of unit cell | 7502.572 Ang3 |