Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 19.085 | -0.051 | -0.060 | True |
2 | -0.051 | 18.791 | 0.060 | True |
3 | -0.060 | 0.060 | 18.888 | True |
Lengths: | 19.085 | 18.791 | 18.888 |
Angles: | 89.634 | 90.363 | 90.310 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 182 |
Total energy | -595.631 eV |
Maximum force | 0.380 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.787 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 | 39b6d5d7773ce277758ce02467fe2626 |
Username | mse-gucc |
Volume of unit cell | 6773.446 Ang3 |