ASE database

Displaying rows 1-8 out of 8

↓ ID ✕	Formula ✕	Number of atoms ✕	no_equ_14 ✕	no_equ_19 ✕	Calculator ✕	no_equ_25 ✕	no_equ_16 ✕
1	Cu₅₄Li	55	ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084	-	vasp	-	ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058
2	BeCu₅₄	55	ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448	-	vasp	-	ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696
3	Cu₅₄B	55	ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193	-	vasp	-	ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007
4	Cu₅₄C	55	ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371	ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837	vasp	-	ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513
5	Cu₅₄N	55	ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030	ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002	vasp	-	ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007
6	Cu₅₄O	55	ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507	-	vasp	-	ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168
7	Cu₅₄F	55	ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769	-	vasp	-	-
8	Cu₅₄Ar	55	ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008	ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005	vasp	ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005	ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006