| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.978 | 0.000 | 0.308 | True |
| 2 | 0.000 | 19.257 | 0.000 | True |
| 3 | 0.307 | 0.000 | 19.322 | True |
| Lengths: | 18.981 | 19.257 | 19.325 |
| Angles: | 90.000 | 88.160 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 48 |
| Total energy | -593.312 eV |
| Maximum force | 0.245 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.934 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 | 2 |
| Random (unique) ID | cbbc9ee46dd2cadde306309ab2320356 |
| Username | mse-gucc |
| Volume of unit cell | 7059.802 Ang3 |