| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 13.612 | 1.169 | 0.483 | True |
| 2 | 1.167 | 14.849 | 0.250 | True |
| 3 | 0.481 | 0.250 | 14.986 | True |
| Lengths: | 13.671 | 14.897 | 14.996 |
| Angles: | 87.945 | 86.062 | 80.573 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 84 |
| Total energy | -617.090 eV |
| Maximum force | 0.838 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.672 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 | 4302bc01720dcd3a9cb38deae8ed4441 |
| Username | mse-gucc |
| Volume of unit cell | 3004.768 Ang3 |