| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.470 | 0.190 | 0.253 | True |
| 2 | 0.190 | 17.974 | 0.345 | True |
| 3 | 0.253 | 0.345 | 18.142 | True |
| Lengths: | 17.473 | 17.978 | 18.147 |
| Angles: | 87.803 | 88.358 | 88.758 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 94 |
| Total energy | -622.492 eV |
| Maximum force | 0.847 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.685 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 | 1 |
| Random (unique) ID | d36b9842b1adbd498bae0b392bbb259c |
| Username | mse-gucc |
| Volume of unit cell | 5693.029 Ang3 |