ASE database

Displaying rows 1-17 out of 17
↓ ID ✕ Formula ✕ Number of atoms ✕ no_equ_14 ✕ no_equ_24 ✕ no_equ_21 ✕ atom_E ✕ no_equ_17 ✕ no_equ_4 ✕
1 Cu54Li 55 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 - - -0.299 - ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
2 BeCu54 55 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 - - -0.039 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616
3 Cu54B 55 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 - - -0.349 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662
4 Cu54C 55 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 - ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 -1.248 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
5 Cu54N 55 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 - - -3.124 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
6 Cu54O 55 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 - - -1.533 - ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
7 Cu54F 55 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - - -0.424 - ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
8 Cu54Ar 55 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 -0.025 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057