| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.888 | 0.466 | -0.071 | True |
| 2 | 0.469 | 15.529 | 0.408 | True |
| 3 | -0.074 | 0.411 | 16.022 | True |
| Lengths: | 15.895 | 15.542 | 16.027 |
| Angles: | 87.033 | 90.478 | 86.599 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 45 |
| Total energy | -620.662 eV |
| Maximum force | 0.830 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.607 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 | e01557c016e3744e4dc98b6260f7f06b |
| Username | mse-gucc |
| Volume of unit cell | 3946.720 Ang3 |