Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 8.895 | 0.000 | 0.000 | True |
2 | 4.448 | 7.704 | 0.000 | True |
3 | 0.000 | 0.000 | 33.894 | True |
Lengths: | 8.895 | 8.895 | 33.894 |
Angles: | 90.000 | 90.000 | 60.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 184 |
Total energy | -140.290 eV |
Maximum force | 0.008 eV/Ang |
Maximum stress on unit cell | 0.014 eV/Ang3 |
Sum of atomic masses in unit cell | 8872.508 au |
Age | 13.216 months |
Items | |
---|---|
Dipole_val | -1.616 |
ads_E | -1.566 |
ads_site | 0t |
atom_E | -0.039 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | 2.000 |
Chemical formula | Au45Be |
Magnetic moment | 0.000 au |
Number of atoms | 46 |
Periodic boundary conditions | [ True True True] |
plane_index | 111 |
slab_E | -138.685 |
str_E | -140.290 |
Random (unique) ID | 68c25c5cae985d219e1e094122a0b23c |
Username | hecc |
Volume of unit cell | 2322.637 Ang3 |