| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.947 | 0.176 | 0.028 | True |
| 2 | 0.176 | 19.199 | 0.061 | True |
| 3 | 0.028 | 0.061 | 19.208 | True |
| Lengths: | 18.948 | 19.200 | 19.208 |
| Angles: | 89.634 | 89.833 | 88.940 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 37 |
| Total energy | -616.110 eV |
| Maximum force | 0.234 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.762 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 | cabcf17ae151553471e401a274832d4f |
| Username | mse-gucc |
| Volume of unit cell | 6986.559 Ang3 |