ASE database

Displaying rows 1-25 out of 594

Formula ✕	Username ✕	no_equ_11 ✕	no_equ_22 ✕	Calculator ✕	Number of atoms ✕	ads_site ✕	no_equ_28 ✕	no_equ_2 ✕	Maximum stress ✕
Cu₅₄Li	hecc	ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244	-	vasp	55	f	-	ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567	0.009
BeCu₅₄	hecc	ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313	-	vasp	55	f	-	ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415	0.008
Cu₅₄B	hecc	ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989	-	vasp	55	f	-	ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180	0.008
Cu₅₄C	hecc	ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693	-	vasp	55	f	-	ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067	0.008
Cu₅₄N	hecc	ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162	-	vasp	55	f	-	ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156	0.007
Cu₅₄O	hecc	ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537	-	vasp	55	f	-	ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909	0.009
Cu₅₄F	hecc	ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125	-	vasp	55	f	-	ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637	0.009
Cu₅₄Ar	hecc	ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012	ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005	vasp	55	f	ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005	ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278	0.009

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