| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.218 | 0.149 | -0.044 | True |
| 2 | 0.149 | 18.888 | 0.015 | True |
| 3 | -0.044 | 0.015 | 19.101 | True |
| Lengths: | 19.219 | 18.888 | 19.101 |
| Angles: | 89.908 | 90.262 | 89.105 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 33 |
| Total energy | -595.218 eV |
| Maximum force | 0.471 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.228 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 | 2b3ee5888bdd3c0cb36306117a2c70d2 |
| Username | mse-gucc |
| Volume of unit cell | 6932.989 Ang3 |