| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.928 | 0.253 | 0.092 | True |
| 2 | 0.253 | 18.936 | 0.043 | True |
| 3 | 0.092 | 0.043 | 19.064 | True |
| Lengths: | 18.930 | 18.938 | 19.064 |
| Angles: | 89.734 | 89.445 | 88.466 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 85 |
| Total energy | -617.042 eV |
| Maximum force | 0.320 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.285 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 | 6f21349ad21b07763c4a50cd1bb824d2 |
| Username | mse-gucc |
| Volume of unit cell | 6831.607 Ang3 |