Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 5.333 | 0.000 | 0.000 | True |
2 | 0.000 | 13.522 | 0.000 | True |
3 | 0.000 | 0.000 | 20.000 | True |
Lengths: | 5.333 | 13.522 | 20.000 |
Angles: | 90.000 | 90.000 | 90.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 148 |
Total energy | -43.982 eV |
Maximum force | 0.065 eV/Ang |
Maximum stress on unit cell | 0.001 eV/Ang3 |
Sum of atomic masses in unit cell | 1688.073 au |
Age | 43.862 months |
Items | |
---|---|
Au_rate | 0.667 |
E | 0.275 |
Si_rate | 0.333 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | Au8Si4 |
Number of atoms | 12 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 4c25950557a5fae19b9bda702e0bdbf9 |
Username | yangxb |
Volume of unit cell | 1442.304 Ang3 |