| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.647 | 0.001 | 0.034 | True |
| 2 | 0.001 | 19.818 | -0.022 | True |
| 3 | 0.034 | -0.022 | 19.798 | True |
| Lengths: | 19.647 | 19.818 | 19.798 |
| Angles: | 90.125 | 89.802 | 89.993 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 124 |
| Total energy | -615.353 eV |
| Maximum force | 0.063 eV/Ang |
| Maximum stress on unit cell | 0.000 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 | 2d386e0835650909795f2394099e81e0 |
| Username | mse-gucc |
| Volume of unit cell | 7708.421 Ang3 |