| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.870 | 0.014 | -0.082 | True |
| 2 | 0.014 | 19.890 | 0.094 | True |
| 3 | -0.082 | 0.094 | 19.757 | True |
| Lengths: | 19.870 | 19.890 | 19.757 |
| Angles: | 89.459 | 90.474 | 89.919 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 5 |
| Total energy | -619.817 eV |
| Maximum force | 0.273 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.934 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 | a23bd421150b1b47f4b9d083881eb72b |
| Username | mse-gucc |
| Volume of unit cell | 7807.719 Ang3 |