| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.006 | 0.056 | 0.402 | True |
| 2 | 0.056 | 15.724 | 0.300 | True |
| 3 | 0.402 | 0.301 | 16.022 | True |
| Lengths: | 17.011 | 15.727 | 16.030 |
| Angles: | 87.826 | 87.207 | 89.585 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 250 |
| Total energy | -595.859 eV |
| Maximum force | 0.316 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.765 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 | f144fe887381470a6c0b7e3877e0515a |
| Username | mse-gucc |
| Volume of unit cell | 4280.374 Ang3 |