| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.884 | 0.000 | -0.602 | True |
| 2 | 0.000 | 18.717 | 0.000 | True |
| 3 | -0.603 | 0.000 | 16.207 | True |
| Lengths: | 16.895 | 18.717 | 16.218 |
| Angles: | 90.000 | 94.174 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 15 |
| Total energy | -618.815 eV |
| Maximum force | 0.420 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.358 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 | 9b5bf1d2aa503917b5dc63a367fecb62 |
| Username | mse-gucc |
| Volume of unit cell | 5115.069 Ang3 |