ASE database

Displaying rows 1-8 out of 8

ID ✕	Formula ✕	no_equ_4 ✕	Calculator ✕	no_equ_11 ✕	no_equ_20 ✕
5	Cu₅₄N	ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725	vasp	ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162	-
4	Cu₅₄C	ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427	vasp	ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693	ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715
6	Cu₅₄O	ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406	vasp	ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537	-
3	Cu₅₄B	ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662	vasp	ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989	-
7	Cu₅₄F	ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335	vasp	ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125	-
2	BeCu₅₄	ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616	vasp	ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313	-
1	Cu₅₄Li	ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141	vasp	ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244	-
8	Cu₅₄Ar	ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057	vasp	ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012	ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005