| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.723 | 0.000 | 0.055 | True |
| 2 | -0.001 | 16.422 | -0.036 | True |
| 3 | 0.055 | -0.035 | 17.519 | True |
| Lengths: | 17.723 | 16.422 | 17.520 |
| Angles: | 90.238 | 89.640 | 90.002 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 3 |
| Total energy | -618.311 eV |
| Maximum force | 0.940 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.358 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 | ac6e73cd774e7620afab209a77648a24 |
| Username | mse-gucc |
| Volume of unit cell | 5099.068 Ang3 |