Dipole_val |
0.431 |
ads_E |
-6.254 |
ads_site |
f |
atom_E |
-1.248 |
ASE-calculator name |
vasp |
Net charge in unit cell |
0.000 |e| |
distance |
0.260 |
Chemical formula |
Cu54C |
Magnetic moment |
-0.000 au |
Number of atoms |
55 |
no_equ_1 |
ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 |
no_equ_10 |
ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 |
no_equ_11 |
ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 |
no_equ_12 |
ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 |
no_equ_13 |
ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 |
no_equ_14 |
ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 |
no_equ_15 |
ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 |
no_equ_16 |
ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 |
no_equ_17 |
ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 |
no_equ_18 |
ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 |
no_equ_19 |
ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 |
no_equ_2 |
ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 |
no_equ_20 |
ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 |
no_equ_21 |
ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 |
no_equ_3 |
ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 |
no_equ_4 |
ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 |
no_equ_5 |
ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 |
no_equ_6 |
ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 |
no_equ_7 |
ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 |
no_equ_8 |
ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 |
no_equ_9 |
ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 |
Periodic boundary conditions |
[ True True True] |
plane_index |
100 |
slab_E |
-190.592 |
str_E |
-198.094 |
Random (unique) ID |
5b9ec0af3c1903a2daf5fb3877a2bae5 |
Username |
hecc |
Volume of unit cell |
1730.483 Ang3 |