Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 16.801 | -0.013 | 0.216 | True |
2 | -0.012 | 16.165 | -0.121 | True |
3 | 0.216 | -0.123 | 16.739 | True |
Lengths: | 16.802 | 16.166 | 16.741 |
Angles: | 90.849 | 88.525 | 90.094 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 195 |
Total energy | -596.246 eV |
Maximum force | 0.313 eV/Ang |
Maximum stress on unit cell | 0.001 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.766 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 | de23cd317bbb1fd275e2324b03f11a7d |
Username | mse-gucc |
Volume of unit cell | 4545.284 Ang3 |