Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 18.053 | 0.187 | 0.190 | True |
2 | 0.187 | 17.554 | 0.007 | True |
3 | 0.190 | 0.006 | 17.970 | True |
Lengths: | 18.055 | 17.555 | 17.971 |
Angles: | 89.951 | 88.789 | 88.795 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 117 |
Total energy | -594.583 eV |
Maximum force | 0.507 eV/Ang |
Maximum stress on unit cell | 0.001 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.764 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 | 2 |
Random (unique) ID | cae208b914f39a3b1de3c144ffc4ce0d |
Username | mse-gucc |
Volume of unit cell | 5693.452 Ang3 |