ASE database

Displaying rows 1-8 out of 8

↓ ID ✕	Formula ✕	no_equ_24 ✕	no_equ_22 ✕	no_equ_13 ✕	no_equ_11 ✕	ads_site ✕	Calculator ✕	no_equ_25 ✕	no_equ_21 ✕
1	Cu₅₄Li	-	-	ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126	ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244	f	vasp	-	-
2	BeCu₅₄	-	-	ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465	ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313	f	vasp	-	-
3	Cu₅₄B	-	-	ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236	ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989	f	vasp	-	-
4	Cu₅₄C	-	-	ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632	ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693	f	vasp	-	ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928
5	Cu₅₄N	-	-	ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042	ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162	f	vasp	-	-
6	Cu₅₄O	-	-	ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321	ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537	f	vasp	-	-
7	Cu₅₄F	-	-	ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801	ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125	f	vasp	-	-
8	Cu₅₄Ar	ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005	ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005	ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009	ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012	f	vasp	ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005	ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005