| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.645 | 0.397 | -0.212 | True |
| 2 | 0.397 | 17.857 | 0.104 | True |
| 3 | -0.212 | 0.104 | 17.701 | True |
| Lengths: | 17.651 | 17.861 | 17.702 |
| Angles: | 89.345 | 91.366 | 87.444 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 61 |
| Total energy | -615.009 eV |
| Maximum force | 1.193 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.654 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 | 5f2bc457c1848807f90b17501154a1d3 |
| Username | mse-gucc |
| Volume of unit cell | 5573.402 Ang3 |