Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 8.895 | 0.000 | 0.000 | True |
2 | 0.000 | 12.580 | 0.000 | True |
3 | 0.000 | 0.000 | 32.616 | True |
Lengths: | 8.895 | 12.580 | 32.616 |
Angles: | 90.000 | 90.000 | 90.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 95 |
Total energy | -224.163 eV |
Maximum force | 0.007 eV/Ang |
Maximum stress on unit cell | 0.012 eV/Ang3 |
Sum of atomic masses in unit cell | 14192.403 au |
Age | 14.530 months |
Items | |
---|---|
Dipole_val | -0.273 |
ads_E | -5.288 |
ads_site | 1b |
atom_E | -0.349 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | -1.286 |
Chemical formula | Au72B |
Magnetic moment | -0.000 au |
Number of atoms | 73 |
Periodic boundary conditions | [ True True True] |
plane_index | 110 |
slab_E | -218.527 |
str_E | -224.163 |
Random (unique) ID | 268ec4c164de645622ed2f6f7d7a8224 |
Username | hecc |
Volume of unit cell | 3649.858 Ang3 |