| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.094 | -0.189 | 0.073 | True |
| 2 | -0.189 | 19.204 | -0.104 | True |
| 3 | 0.072 | -0.104 | 19.105 | True |
| Lengths: | 19.095 | 19.205 | 19.105 |
| Angles: | 90.626 | 89.562 | 91.130 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 97 |
| Total energy | -594.593 eV |
| Maximum force | 0.344 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.664 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 | b3f0db65e2d596838511f88156f2c2f4 |
| Username | mse-gucc |
| Volume of unit cell | 7004.397 Ang3 |