Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 17.643 | -0.390 | -0.125 | True |
2 | -0.390 | 16.586 | 0.060 | True |
3 | -0.125 | 0.060 | 16.199 | True |
Lengths: | 17.648 | 16.590 | 16.199 |
Angles: | 89.572 | 90.851 | 92.612 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 82 |
Total energy | -595.938 eV |
Maximum force | 0.780 eV/Ang |
Maximum stress on unit cell | 0.001 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 53.657 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 | 1 |
Random (unique) ID | 43afff9a25d915105b967f26d2f7810d |
Username | mse-gucc |
Volume of unit cell | 4737.470 Ang3 |