| Dipole_val |
0.473 |
| ads_E |
-5.385 |
| ads_site |
f |
| atom_E |
-1.533 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| distance |
0.772 |
| Chemical formula |
Cu54O |
| Magnetic moment |
0.000 au |
| Number of atoms |
55 |
| no_equ_1 |
ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 |
| no_equ_10 |
ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 |
| no_equ_11 |
ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 |
| no_equ_12 |
ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 |
| no_equ_13 |
ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 |
| no_equ_14 |
ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 |
| no_equ_15 |
ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 |
| no_equ_16 |
ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 |
| no_equ_2 |
ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 |
| no_equ_3 |
ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 |
| no_equ_4 |
ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 |
| no_equ_5 |
ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 |
| no_equ_6 |
ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 |
| no_equ_7 |
ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 |
| no_equ_8 |
ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 |
| no_equ_9 |
ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 |
| Periodic boundary conditions |
[ True True True] |
| plane_index |
100 |
| slab_E |
-190.592 |
| str_E |
-197.510 |
| Random (unique) ID |
300141b0449449af0b566fa3f6b40fb8 |
| Username |
hecc |
| Volume of unit cell |
1730.483 Ang3 |