Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 7.713 | 0.000 | 0.000 | True |
2 | 3.857 | 6.680 | 0.000 | True |
3 | 0.000 | 0.000 | 33.588 | True |
Lengths: | 7.713 | 7.713 | 33.588 |
Angles: | 90.000 | 90.000 | 60.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 539 |
Total energy | -196.487 eV |
Maximum force | 0.009 eV/Ang |
Maximum stress on unit cell | 0.006 eV/Ang3 |
Sum of atomic masses in unit cell | 3466.934 au |
Age | 14.531 months |
Items | |
---|---|
Dipole_val | 0.342 |
ads_E | -3.399 |
ads_site | 2h |
atom_E | -0.243 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | 1.825 |
Chemical formula | Cu54Cl |
Magnetic moment | -0.000 au |
Number of atoms | 55 |
Periodic boundary conditions | [ True True True] |
plane_index | 111 |
slab_E | -192.845 |
str_E | -196.487 |
Random (unique) ID | c847c171c61d02cbe505ed65e7e6dc0e |
Username | hecc |
Volume of unit cell | 1730.483 Ang3 |