| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.419 | 0.172 | -0.114 | True |
| 2 | 0.172 | 17.012 | 0.045 | True |
| 3 | -0.114 | 0.045 | 16.487 | True |
| Lengths: | 17.420 | 17.013 | 16.487 |
| Angles: | 89.698 | 90.770 | 88.857 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 189 |
| Total energy | -595.155 eV |
| Maximum force | 1.040 eV/Ang |
| Maximum stress on unit cell | 0.005 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.765 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 | 696c241f3a7fc81125ce82e9692e66a9 |
| Username | mse-gucc |
| Volume of unit cell | 4884.844 Ang3 |