| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.174 | 0.385 | 0.263 | True |
| 2 | 0.389 | 15.160 | 0.057 | True |
| 3 | 0.263 | 0.057 | 16.147 | True |
| Lengths: | 16.181 | 15.166 | 16.149 |
| Angles: | 89.561 | 88.130 | 87.163 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 105 |
| Total energy | -620.141 eV |
| Maximum force | 0.445 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 55.409 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 | e6bf323b0be4f176fd03db637b864ff3 |
| Username | mse-gucc |
| Volume of unit cell | 3955.772 Ang3 |