ASE database

Displaying rows 1-25 out of 31

Formula ✕	Calculator ✕	Charge ✕	Mass ✕	no_equ_27 ✕	no_equ_10 ✕	str_E ✕	plane_index ✕	no_equ_12 ✕
Cu₅₄Li	vasp	0.000	3438.424	-	ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582	-193.113	100	ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165
BeCu₅₄	vasp	0.000	3440.496	-	ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501	-193.566	100	ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632
Cu₅₄B	vasp	0.000	3442.294	-	ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045	-196.413	100	ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303
Cu₅₄C	vasp	0.000	3443.495	-	ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339	-198.094	100	ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531
Cu₅₄N	vasp	0.000	3445.491	-	ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433	-198.315	100	ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068
Cu₅₄O	vasp	0.000	3447.483	-	ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945	-197.510	100	ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372
Cu₅₄F	vasp	0.000	3450.482	-	ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287	-195.280	100	ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889
Cu₅₄Ar	vasp	0.000	3471.432	ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005	ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014	-190.598	100	ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010