| Dipole_val |
-2.989 |
| ads_E |
-2.222 |
| ads_site |
f |
| atom_E |
-0.299 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| distance |
1.865 |
| Chemical formula |
Cu54Li |
| Magnetic moment |
0.000 au |
| Number of atoms |
55 |
| no_equ_1 |
ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 |
| no_equ_10 |
ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 |
| no_equ_11 |
ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 |
| no_equ_12 |
ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 |
| no_equ_13 |
ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 |
| no_equ_14 |
ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 |
| no_equ_15 |
ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 |
| no_equ_16 |
ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 |
| no_equ_2 |
ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 |
| no_equ_3 |
ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 |
| no_equ_4 |
ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 |
| no_equ_5 |
ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 |
| no_equ_6 |
ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 |
| no_equ_7 |
ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 |
| no_equ_8 |
ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 |
| no_equ_9 |
ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 |
| Periodic boundary conditions |
[ True True True] |
| plane_index |
100 |
| slab_E |
-190.592 |
| str_E |
-193.113 |
| Random (unique) ID |
33e76b44fbbb19b265a4458a691630a6 |
| Username |
hecc |
| Volume of unit cell |
1730.483 Ang3 |