| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.496 | 0.282 | -0.098 | True |
| 2 | 0.282 | 18.785 | -0.115 | True |
| 3 | -0.098 | -0.115 | 18.693 | True |
| Lengths: | 18.498 | 18.788 | 18.694 |
| Angles: | 90.708 | 90.610 | 88.263 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 82 |
| Total energy | -620.472 eV |
| Maximum force | 0.914 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.762 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 1b630c1c0193256deeb06bf26516c5bf |
| Username | mse-gucc |
| Volume of unit cell | 6493.137 Ang3 |