| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.891 | 0.460 | 0.335 | True |
| 2 | 0.461 | 16.526 | 0.268 | True |
| 3 | 0.335 | 0.268 | 17.378 | True |
| Lengths: | 16.900 | 16.534 | 17.383 |
| Angles: | 88.155 | 87.737 | 86.825 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 12 |
| Total energy | -589.931 eV |
| Maximum force | 2.070 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 45.354 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 | fb6b08f8980e6f9097642bdbac64ce08 |
| Username | mse-gucc |
| Volume of unit cell | 4843.897 Ang3 |