| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.532 | -0.150 | -0.358 | True |
| 2 | -0.150 | 17.077 | 0.155 | True |
| 3 | -0.358 | 0.154 | 17.740 | True |
| Lengths: | 17.536 | 17.078 | 17.745 |
| Angles: | 88.972 | 92.327 | 91.004 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 109 |
| Total energy | -618.910 eV |
| Maximum force | 0.752 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.768 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 | 26ff3998e18f9077a5e12c460eee940b |
| Username | mse-gucc |
| Volume of unit cell | 5308.214 Ang3 |