ASE database

Displaying rows 1-8 out of 8

Formula ✕	str_E ✕	no_equ_29 ✕	Volume ✕	Energy ✕	no_equ_21 ✕	no_equ_27 ✕	Mass ✕	no_equ_26 ✕	Calculator ✕	slab_E ✕
Cu₅₄Li	-193.113	-	1730.483	-193.113	-	-	3438.424	-	vasp	-190.592
BeCu₅₄	-193.566	-	1730.483	-193.566	-	-	3440.496	-	vasp	-190.592
Cu₅₄B	-196.413	-	1730.483	-196.413	-	-	3442.294	-	vasp	-190.592
Cu₅₄C	-198.094	-	1730.483	-198.094	ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928	-	3443.495	-	vasp	-190.592
Cu₅₄N	-198.315	-	1730.483	-198.315	-	-	3445.491	-	vasp	-190.592
Cu₅₄O	-197.510	-	1730.483	-197.510	-	-	3447.483	-	vasp	-190.592
Cu₅₄F	-195.280	-	1730.483	-195.280	-	-	3450.482	-	vasp	-190.592
Cu₅₄Ar	-190.598	ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005	1730.483	-190.598	ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005	ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005	3471.432	ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005	vasp	-190.592