| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.509 | -0.093 | -0.061 | True |
| 2 | -0.093 | 19.158 | -0.107 | True |
| 3 | -0.061 | -0.107 | 19.102 | True |
| Lengths: | 19.509 | 19.158 | 19.102 |
| Angles: | 90.639 | 90.362 | 90.553 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 26 |
| Total energy | -593.061 eV |
| Maximum force | 0.495 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.809 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 3a64be0b2eaba39b0bb6fbf40a692863 |
| Username | mse-gucc |
| Volume of unit cell | 7138.644 Ang3 |