| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.465 | 0.660 | 0.529 | True |
| 2 | 0.660 | 15.592 | 0.015 | True |
| 3 | 0.531 | 0.014 | 16.215 | True |
| Lengths: | 15.488 | 15.606 | 16.223 |
| Angles: | 89.817 | 86.166 | 85.136 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 73 |
| Total energy | -617.512 eV |
| Maximum force | 1.578 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.639 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 | 2905a0654f6249794dd543b64d875738 |
| Username | mse-gucc |
| Volume of unit cell | 3898.493 Ang3 |