| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.574 | 0.000 | -0.392 | True |
| 2 | 0.000 | 17.124 | 0.000 | True |
| 3 | -0.391 | 0.000 | 15.301 | True |
| Lengths: | 15.579 | 17.124 | 15.306 |
| Angles: | 90.000 | 92.905 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 130 |
| Total energy | -620.276 eV |
| Maximum force | 0.509 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.687 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 | 2 |
| Random (unique) ID | 2fb6d6e4d9906b79b619587bc128a813 |
| Username | mse-gucc |
| Volume of unit cell | 4077.899 Ang3 |