Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 15.140 | 0.000 | -0.483 | True |
2 | 0.000 | 17.053 | 0.000 | True |
3 | -0.479 | 0.000 | 16.137 | True |
Lengths: | 15.148 | 17.053 | 16.144 |
Angles: | 90.000 | 93.528 | 90.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 41 |
Total energy | -619.411 eV |
Maximum force | 0.342 eV/Ang |
Maximum stress on unit cell | 0.001 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 59.755 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 | 4 |
Random (unique) ID | e17d1aa9f6fca9e870effd0b715a8974 |
Username | mse-gucc |
Volume of unit cell | 4162.465 Ang3 |