Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 20.000 | 0.000 | 0.000 | True |
2 | 0.000 | 20.000 | 0.000 | True |
3 | 0.000 | 0.000 | 20.000 | True |
Lengths: | 20.000 | 20.000 | 20.000 |
Angles: | 90.000 | 90.000 | 90.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 19 |
Total energy | -596.873 eV |
Maximum force | 0.008 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 52.573 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 | d30c3fccb7a0282a96f349f880454bc7 |
Username | mse-gucc |
Volume of unit cell | 8000.000 Ang3 |