| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.036 | -1.004 | -0.558 | True |
| 2 | -1.003 | 16.895 | -0.339 | True |
| 3 | -0.558 | -0.340 | 15.817 | True |
| Lengths: | 16.077 | 16.928 | 15.830 |
| Angles: | 92.254 | 93.925 | 96.932 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 254 |
| Total energy | -594.838 eV |
| Maximum force | 1.112 eV/Ang |
| Maximum stress on unit cell | 0.006 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | 4e39b8fb7a2c797054a5d189f8bc889b |
| Username | mse-gucc |
| Volume of unit cell | 4261.976 Ang3 |