ASE database

Displaying rows 1-8 out of 8

Formula ✕	Magnetic moment ✕	no_equ_27 ✕	Maximum stress ✕	str_E ✕	no_equ_18 ✕	plane_index ✕	Mass ✕	Volume ✕	Calculator ✕	ads_E ✕	Charge ✕	no_equ_9 ✕
Cu₅₄Li	0.000	-	0.009	-193.113	-	100	3438.424	1730.483	vasp	-2.222	0.000	ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744
BeCu₅₄	-0.000	-	0.008	-193.566	ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761	100	3440.496	1730.483	vasp	-2.934	0.000	ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653
Cu₅₄B	0.000	-	0.008	-196.413	-	100	3442.294	1730.483	vasp	-5.472	0.000	ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278
Cu₅₄C	-0.000	-	0.008	-198.094	ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335	100	3443.495	1730.483	vasp	-6.254	0.000	ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037
Cu₅₄N	-0.000	-	0.007	-198.315	ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002	100	3445.491	1730.483	vasp	-4.599	0.000	ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933
Cu₅₄O	0.000	-	0.009	-197.510	-	100	3447.483	1730.483	vasp	-5.385	0.000	ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842
Cu₅₄F	-0.000	-	0.009	-195.280	-	100	3450.482	1730.483	vasp	-4.264	0.000	ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006
Cu₅₄Ar	-0.000	ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005	0.009	-190.598	ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005	100	3471.432	1730.483	vasp	0.020	0.000	ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016