ASE database

Displaying rows 1-25 out of 31

↓ ID ✕	Formula ✕	Number of atoms ✕	str_E ✕	no_equ_3 ✕	no_equ_13 ✕	Charge ✕
1	Cu₅₄Li	55	-193.113	ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949	ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126	0.000
2	BeCu₅₄	55	-193.566	ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237	ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465	0.000
3	Cu₅₄B	55	-196.413	ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490	ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236	0.000
4	Cu₅₄C	55	-198.094	ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762	ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632	0.000
5	Cu₅₄N	55	-198.315	ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570	ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042	0.000
6	Cu₅₄O	55	-197.510	ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226	ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321	0.000
7	Cu₅₄F	55	-195.280	ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090	ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801	0.000
8	Cu₅₄Ar	55	-190.598	ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139	ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009	0.000