Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 19.049 | -0.086 | -0.045 | True |
2 | -0.086 | 18.792 | 0.022 | True |
3 | -0.045 | 0.022 | 18.906 | True |
Lengths: | 19.049 | 18.792 | 18.906 |
Angles: | 89.865 | 90.273 | 90.523 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 113 |
Total energy | -593.119 eV |
Maximum force | 0.280 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.778 months |
Items | |
---|---|
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | C60H18 |
Number of atoms | 78 |
Periodic boundary conditions | [ True True True] |
perms_num | 2 |
Random (unique) ID | f047cbf5975db540a0eb0301a725adc3 |
Username | mse-gucc |
Volume of unit cell | 6767.178 Ang3 |