Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 17.419 | 0.172 | -0.114 | True |
2 | 0.172 | 17.012 | 0.045 | True |
3 | -0.114 | 0.045 | 16.487 | True |
Lengths: | 17.420 | 17.013 | 16.487 |
Angles: | 89.698 | 90.770 | 88.857 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 189 |
Total energy | -595.155 eV |
Maximum force | 1.040 eV/Ang |
Maximum stress on unit cell | 0.005 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 | 1 |
Random (unique) ID | 696c241f3a7fc81125ce82e9692e66a9 |
Username | mse-gucc |
Volume of unit cell | 4884.844 Ang3 |