| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.886 | -0.423 | -0.151 | True |
| 2 | -0.423 | 16.760 | -0.005 | True |
| 3 | -0.151 | -0.005 | 15.040 | True |
| Lengths: | 16.892 | 16.765 | 15.041 |
| Angles: | 90.020 | 91.087 | 92.883 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 227 |
| Total energy | -593.636 eV |
| Maximum force | 0.696 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.968 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 | cfd0e1a44098fd7d726bbc658e75ee05 |
| Username | mse-gucc |
| Volume of unit cell | 4253.367 Ang3 |