| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.504 | 0.042 | -0.045 | True |
| 2 | 0.042 | 19.408 | -0.025 | True |
| 3 | -0.045 | -0.025 | 19.475 | True |
| Lengths: | 19.504 | 19.408 | 19.475 |
| Angles: | 90.145 | 90.267 | 89.753 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 127 |
| Total energy | -617.848 eV |
| Maximum force | 0.268 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 5.218 years |
| 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 | 21d93eea8a5ab8f693759f28ca463d45 |
| Username | mse-gucc |
| Volume of unit cell | 7371.742 Ang3 |