Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 19.202 | 0.060 | 0.013 | True |
2 | 0.060 | 19.482 | -0.033 | True |
3 | 0.013 | -0.033 | 19.536 | True |
Lengths: | 19.202 | 19.482 | 19.536 |
Angles: | 90.193 | 89.925 | 89.644 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 121 |
Total energy | -616.335 eV |
Maximum force | 0.268 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 59.792 months |
Items | |
---|---|
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | C60H24 |
Number of atoms | 84 |
Periodic boundary conditions | [ True True True] |
perms_num | 1 |
Random (unique) ID | 2ffed71246b0cf3e11e00873a7f8da77 |
Username | mse-gucc |
Volume of unit cell | 7308.251 Ang3 |