Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 17.583 | 0.468 | 0.314 | True |
2 | 0.468 | 17.405 | -0.201 | True |
3 | 0.314 | -0.201 | 15.675 | True |
Lengths: | 17.592 | 17.412 | 15.679 |
Angles: | 91.365 | 87.848 | 86.949 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 42 |
Total energy | -594.826 eV |
Maximum force | 1.189 eV/Ang |
Maximum stress on unit cell | 0.005 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 | f628bac29a0b306d959ed058300cefd3 |
Username | mse-gucc |
Volume of unit cell | 4791.026 Ang3 |