Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 15.800 | -0.263 | -0.125 | True |
2 | -0.263 | 15.775 | 0.074 | True |
3 | -0.126 | 0.075 | 15.253 | True |
Lengths: | 15.803 | 15.777 | 15.254 |
Angles: | 89.442 | 90.931 | 91.911 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 186 |
Total energy | -591.936 eV |
Maximum force | 0.970 eV/Ang |
Maximum stress on unit cell | 0.006 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.766 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 | e958346132c3a7fcd97020c12b20cfe7 |
Username | mse-gucc |
Volume of unit cell | 3800.311 Ang3 |