Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 19.879 | -0.063 | -0.023 | True |
2 | -0.063 | 19.827 | 0.015 | True |
3 | -0.023 | 0.015 | 19.772 | True |
Lengths: | 19.879 | 19.828 | 19.772 |
Angles: | 89.910 | 90.133 | 90.365 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 80 |
Total energy | -617.047 eV |
Maximum force | 0.064 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 59.762 months |
Items | |
---|---|
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | C60H24 |
Number of atoms | 84 |
Periodic boundary conditions | [ True True True] |
perms_num | 1 |
Random (unique) ID | e495680f519d12a32b9f2998784779f0 |
Username | mse-gucc |
Volume of unit cell | 7793.170 Ang3 |