| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.495 | -0.017 | -0.185 | True |
| 2 | -0.018 | 19.496 | -0.039 | True |
| 3 | -0.184 | -0.039 | 19.419 | True |
| Lengths: | 19.496 | 19.496 | 19.420 |
| Angles: | 90.229 | 91.087 | 90.102 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 12 |
| Total energy | -621.324 eV |
| Maximum force | 0.099 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 57.106 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 | 2 |
| Random (unique) ID | 294e56cf56436f672d8a820477e861f2 |
| Username | mse-gucc |
| Volume of unit cell | 7380.108 Ang3 |