Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 19.509 | -0.093 | -0.061 | True |
2 | -0.093 | 19.158 | -0.107 | True |
3 | -0.061 | -0.107 | 19.102 | True |
Lengths: | 19.509 | 19.158 | 19.102 |
Angles: | 90.639 | 90.362 | 90.553 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 26 |
Total energy | -593.061 eV |
Maximum force | 0.495 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 | 1 |
Random (unique) ID | 3a64be0b2eaba39b0bb6fbf40a692863 |
Username | mse-gucc |
Volume of unit cell | 7138.644 Ang3 |