| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 20.000 | 0.000 | 0.000 | True |
| 2 | 0.000 | 20.000 | 0.000 | True |
| 3 | 0.000 | 0.000 | 20.000 | True |
| Lengths: | 20.000 | 20.000 | 20.000 |
| Angles: | 90.000 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 454 |
| Total energy | -648.839 eV |
| Maximum force | 0.067 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 756.948 au |
| Age | 52.294 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H36 |
| Number of atoms | 96 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 2 |
| Random (unique) ID | 8d0fddce4aa8a10ca240fc291bfd7c39 |
| Username | mse-gucc |
| Volume of unit cell | 8000.000 Ang3 |