Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 16.198 | 0.468 | 0.493 | True |
2 | 0.469 | 14.429 | 0.220 | True |
3 | 0.493 | 0.219 | 15.441 | True |
Lengths: | 16.212 | 14.438 | 15.451 |
Angles: | 88.257 | 86.409 | 86.459 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 222 |
Total energy | -592.732 eV |
Maximum force | 1.136 eV/Ang |
Maximum stress on unit cell | 0.006 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.762 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 | a37e5566a03d7d70db8caae769219b55 |
Username | mse-gucc |
Volume of unit cell | 3601.157 Ang3 |