| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.798 | -0.015 | 0.033 | True |
| 2 | -0.015 | 19.696 | 0.021 | True |
| 3 | 0.033 | 0.021 | 19.804 | True |
| Lengths: | 19.798 | 19.696 | 19.804 |
| Angles: | 89.879 | 89.810 | 90.087 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 64 |
| Total energy | -590.856 eV |
| Maximum force | 0.076 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 | 2 |
| Random (unique) ID | 7443bed2f96e7dc41610fcdad2d50408 |
| Username | mse-gucc |
| Volume of unit cell | 7721.960 Ang3 |