| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 8.895 | 0.000 | 0.000 | True |
| 2 | 0.000 | 8.895 | 0.000 | True |
| 3 | 0.000 | 0.000 | 33.546 | True |
| Lengths: | 8.895 | 8.895 | 33.546 |
| Angles: | 90.000 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 1 |
| Total energy | -168.070 eV |
| Maximum force | 0.008 eV/Ang |
| Maximum stress on unit cell | 0.012 eV/Ang3 |
| Sum of atomic masses in unit cell | 10637.203 au |
| Age | 14.511 months |
| Items | |
|---|---|
| Dipole_val | -0.123 |
| ads_E | -1.889 |
| ads_site | 2f |
| atom_E | -1.117 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 0.464 |
| Chemical formula | Au54H |
| Magnetic moment | 0.000 au |
| Number of atoms | 55 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 100 |
| slab_E | -165.064 |
| str_E | -168.070 |
| Random (unique) ID | 7c14441b548abdc65e36a6911147a233 |
| Username | hecc |
| Volume of unit cell | 2654.442 Ang3 |