Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 10.627 | 0.000 | 0.000 | True |
2 | -0.000 | 13.536 | 0.000 | True |
3 | 0.000 | 0.000 | 20.000 | True |
Lengths: | 10.627 | 13.536 | 20.000 |
Angles: | 90.000 | 90.000 | 90.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 737 |
Total energy | -87.918 eV |
Maximum force | 0.064 eV/Ang |
Maximum stress on unit cell | 0.001 eV/Ang3 |
Sum of atomic masses in unit cell | 3376.145 au |
Age | 51.168 months |
Items | |
---|---|
Au_rate | 0.667 |
E | 0.277 |
Si_rate | 0.333 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | Au16Si8 |
Number of atoms | 24 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 537e84613f28f9f67013870c3b5dcd0a |
Username | yangxb |
Volume of unit cell | 2876.962 Ang3 |