| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.133 | -0.018 | 0.052 | True |
| 2 | -0.018 | 19.255 | 0.061 | True |
| 3 | 0.052 | 0.061 | 19.158 | True |
| Lengths: | 19.133 | 19.255 | 19.158 |
| Angles: | 89.634 | 89.691 | 90.105 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 55 |
| Total energy | -614.750 eV |
| Maximum force | 0.301 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.934 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 | eeaedeb11b310cf94e2dfe3c73adf34f |
| Username | mse-gucc |
| Volume of unit cell | 7057.543 Ang3 |