Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 14.970 | 0.000 | 0.000 | True |
2 | 0.000 | 8.971 | 0.000 | True |
3 | 0.000 | 0.000 | 20.000 | True |
Lengths: | 14.970 | 8.971 | 20.000 |
Angles: | 90.000 | 90.000 | 90.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 2113 |
Total energy | -81.776 eV |
Maximum force | 0.005 eV/Ang |
Maximum stress on unit cell | 0.001 eV/Ang3 |
Sum of atomic masses in unit cell | 2982.212 au |
Age | 43.862 months |
Items | |
---|---|
Au_rate | 0.636 |
E | 0.290 |
Si_rate | 0.364 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | Au14Si8 |
Number of atoms | 22 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 4daa368457740c451544b08c04ff516c |
Username | yangxb |
Volume of unit cell | 2685.961 Ang3 |