Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 18.919 | -0.155 | 0.095 | True |
2 | -0.156 | 18.650 | 0.195 | True |
3 | 0.095 | 0.195 | 18.837 | True |
Lengths: | 18.919 | 18.652 | 18.838 |
Angles: | 88.812 | 89.429 | 90.945 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 127 |
Total energy | -594.209 eV |
Maximum force | 0.406 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.765 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 | b9301ee47782930b6639a08f7374fa4c |
Username | mse-gucc |
Volume of unit cell | 6644.899 Ang3 |