Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 18.496 | 0.282 | -0.098 | True |
2 | 0.282 | 18.785 | -0.115 | True |
3 | -0.098 | -0.115 | 18.693 | True |
Lengths: | 18.498 | 18.788 | 18.694 |
Angles: | 90.708 | 90.610 | 88.263 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 82 |
Total energy | -620.472 eV |
Maximum force | 0.914 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 59.764 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 | 1b630c1c0193256deeb06bf26516c5bf |
Username | mse-gucc |
Volume of unit cell | 6493.137 Ang3 |