| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 9.134 | -0.798 | 0.159 | True |
| 2 | -0.794 | 9.911 | -3.147 | True |
| 3 | 0.161 | -3.148 | 8.428 | True |
| Lengths: | 9.171 | 10.429 | 8.998 |
| Angles: | 128.058 | 86.304 | 99.421 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 142 |
| Total energy | -383.898 eV |
| Maximum force | 51.591 eV/Ang |
| Maximum stress on unit cell | 1.255 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 54.651 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 | dc2eb3bd27026896b01dc39740b44a64 |
| Username | mse-gucc |
| Volume of unit cell | 667.772 Ang3 |