Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 18.464 | 0.249 | 0.021 | True |
2 | 0.248 | 18.595 | 0.117 | True |
3 | 0.021 | 0.117 | 18.228 | True |
Lengths: | 18.466 | 18.597 | 18.229 |
Angles: | 89.272 | 89.862 | 88.462 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 68 |
Total energy | -614.716 eV |
Maximum force | 0.566 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 | 749fdc23d7de1c0592c22ce542ad7477 |
Username | mse-gucc |
Volume of unit cell | 6257.126 Ang3 |