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 | 161 |
Total energy | -141.464 eV |
Maximum force | 0.006 eV/Ang |
Maximum stress on unit cell | 0.012 eV/Ang3 |
Sum of atomic masses in unit cell | 8898.946 au |
Age | 14.546 months |
Items | |
---|---|
Dipole_val | 0.554 |
ads_E | -2.537 |
ads_site | 3h |
atom_E | -0.243 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | 1.884 |
Chemical formula | Au45Cl |
Magnetic moment | 0.000 au |
Number of atoms | 46 |
Periodic boundary conditions | [ True True True] |
plane_index | 111 |
slab_E | -138.685 |
str_E | -141.464 |
Random (unique) ID | 9c850e73a36a76332d748f8f431c19eb |
Username | hecc |
Volume of unit cell | 2322.637 Ang3 |