Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 19.798 | -0.015 | 0.033 | True |
2 | -0.015 | 19.696 | 0.021 | True |
3 | 0.033 | 0.021 | 19.804 | True |
Lengths: | 19.798 | 19.696 | 19.804 |
Angles: | 89.879 | 89.810 | 90.087 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 64 |
Total energy | -590.856 eV |
Maximum force | 0.076 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.767 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 | 7443bed2f96e7dc41610fcdad2d50408 |
Username | mse-gucc |
Volume of unit cell | 7721.960 Ang3 |