ASE database

Displaying rows 1-8 out of 8

↓ ID ✕	Formula ✕	PBC ✕	Mass ✕	no_equ_30 ✕	no_equ_28 ✕	slab_E ✕	no_equ_3 ✕	no_equ_26 ✕
1	Cu₅₄Li	TTT	3438.424	-	-	-190.592	ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949	-
2	BeCu₅₄	TTT	3440.496	-	-	-190.592	ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237	-
3	Cu₅₄B	TTT	3442.294	-	-	-190.592	ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490	-
4	Cu₅₄C	TTT	3443.495	-	-	-190.592	ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762	-
5	Cu₅₄N	TTT	3445.491	-	-	-190.592	ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570	-
6	Cu₅₄O	TTT	3447.483	-	-	-190.592	ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226	-
7	Cu₅₄F	TTT	3450.482	-	-	-190.592	ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090	-
8	Cu₅₄Ar	TTT	3471.432	ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005	ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005	-190.592	ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139	ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005