Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 17.485 | 0.336 | 0.263 | True |
2 | 0.335 | 17.134 | 0.206 | True |
3 | 0.263 | 0.207 | 17.811 | True |
Lengths: | 17.490 | 17.139 | 17.814 |
Angles: | 88.629 | 88.281 | 87.770 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 210 |
Total energy | -594.957 eV |
Maximum force | 1.165 eV/Ang |
Maximum stress on unit cell | 0.001 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.788 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 | 431ddb7bff6fcac258a33c1be61a8b8a |
Username | mse-gucc |
Volume of unit cell | 5332.167 Ang3 |