| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.628 | 0.001 | 0.249 | True |
| 2 | 0.001 | 14.638 | -0.178 | True |
| 3 | 0.249 | -0.179 | 15.206 | True |
| Lengths: | 15.630 | 14.639 | 15.209 |
| Angles: | 91.371 | 88.149 | 90.003 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 90 |
| Total energy | -620.138 eV |
| Maximum force | 0.720 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.685 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 | bbdf54a3fb75322baa11793edd0e785f |
| Username | mse-gucc |
| Volume of unit cell | 3477.158 Ang3 |