Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 16.687 | 0.133 | 0.119 | True |
2 | 0.133 | 16.682 | -0.027 | True |
3 | 0.119 | -0.027 | 16.599 | True |
Lengths: | 16.688 | 16.682 | 16.599 |
Angles: | 90.180 | 89.184 | 89.085 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 96 |
Total energy | -619.774 eV |
Maximum force | 0.567 eV/Ang |
Maximum stress on unit cell | 0.001 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 | 7ad4d975f0b3815d44d89def400144d3 |
Username | mse-gucc |
Volume of unit cell | 4619.975 Ang3 |