Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 7.713 | 0.000 | 0.000 | True |
2 | 0.000 | 7.713 | 0.000 | True |
3 | 0.000 | 0.000 | 29.088 | True |
Lengths: | 7.713 | 7.713 | 29.088 |
Angles: | 90.000 | 90.000 | 90.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 401 |
Total energy | -196.413 eV |
Maximum force | 0.005 eV/Ang |
Maximum stress on unit cell | 0.008 eV/Ang3 |
Sum of atomic masses in unit cell | 3442.294 au |
Age | 14.548 months |
Items | |
---|---|
Dipole_val | 0.558 |
ads_E | -5.472 |
ads_site | 1f |
atom_E | -0.349 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | 0.409 |
Chemical formula | Cu54B |
Magnetic moment | 0.000 au |
Number of atoms | 55 |
Periodic boundary conditions | [ True True True] |
plane_index | 100 |
slab_E | -190.592 |
str_E | -196.413 |
Random (unique) ID | 62e26225d634ccf28054d391bf7e758a |
Username | hecc |
Volume of unit cell | 1730.483 Ang3 |