| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.392 | 0.000 | 0.596 | True |
| 2 | 0.000 | 17.385 | 0.000 | True |
| 3 | 0.592 | 0.000 | 16.548 | True |
| Lengths: | 15.403 | 17.385 | 16.559 |
| Angles: | 90.000 | 85.736 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 13 |
| Total energy | -618.480 eV |
| Maximum force | 0.787 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.355 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 | c8da6d65e7b2397e1094ce3d1adb7158 |
| Username | mse-gucc |
| Volume of unit cell | 4421.837 Ang3 |