| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.927 | 0.133 | -0.207 | True |
| 2 | 0.132 | 18.247 | 0.351 | True |
| 3 | -0.206 | 0.351 | 16.950 | True |
| Lengths: | 16.928 | 18.251 | 16.955 |
| Angles: | 87.717 | 91.387 | 89.150 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 32 |
| Total energy | -618.225 eV |
| Maximum force | 0.892 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.608 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 | 3deca537ce9911b073d14e03efe840e0 |
| Username | mse-gucc |
| Volume of unit cell | 5231.929 Ang3 |