| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.425 | 0.241 | -0.497 | True |
| 2 | 0.240 | 16.505 | -0.055 | True |
| 3 | -0.498 | -0.054 | 15.636 | True |
| Lengths: | 15.435 | 16.507 | 15.644 |
| Angles: | 90.415 | 93.670 | 88.266 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 48 |
| Total energy | -619.086 eV |
| Maximum force | 0.726 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.654 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 | c4b15e2f6a90f4f5f76bbea826d21060 |
| Username | mse-gucc |
| Volume of unit cell | 3975.722 Ang3 |