| Dipole_val |
0.558 |
| ads_E |
-5.472 |
| ads_site |
f |
| 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 |
| no_equ_1 |
ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 |
| no_equ_10 |
ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 |
| no_equ_11 |
ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 |
| no_equ_12 |
ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 |
| no_equ_13 |
ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 |
| no_equ_14 |
ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 |
| no_equ_15 |
ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 |
| no_equ_16 |
ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 |
| no_equ_17 |
ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 |
| no_equ_2 |
ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 |
| no_equ_3 |
ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 |
| no_equ_4 |
ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 |
| no_equ_5 |
ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 |
| no_equ_6 |
ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 |
| no_equ_7 |
ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 |
| no_equ_8 |
ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 |
| no_equ_9 |
ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 |
| Periodic boundary conditions |
[ True True True] |
| plane_index |
100 |
| slab_E |
-190.592 |
| str_E |
-196.413 |
| Random (unique) ID |
9b00394556c76fd7950050ca57892315 |
| Username |
hecc |
| Volume of unit cell |
1730.483 Ang3 |