| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.291 | -0.029 | -0.045 | True |
| 2 | -0.029 | 19.204 | -0.005 | True |
| 3 | -0.045 | -0.005 | 19.285 | True |
| Lengths: | 19.291 | 19.204 | 19.285 |
| Angles: | 90.028 | 90.268 | 90.171 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 59 |
| Total energy | -618.127 eV |
| Maximum force | 0.219 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 56.926 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 | 96e2669951c86b486785bd06a9800525 |
| Username | mse-gucc |
| Volume of unit cell | 7144.651 Ang3 |