| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.849 | 0.460 | -0.536 | True |
| 2 | 0.461 | 15.720 | 0.150 | True |
| 3 | -0.537 | 0.151 | 15.153 | True |
| Lengths: | 15.865 | 15.727 | 15.163 |
| Angles: | 88.942 | 93.947 | 86.676 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 53 |
| Total energy | -620.770 eV |
| Maximum force | 0.770 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.606 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 | cfb26954a8909da983c231dad1191497 |
| Username | mse-gucc |
| Volume of unit cell | 3767.061 Ang3 |