ASE database

Displaying rows 1-25 out of 594

↓ ID ✕	Formula ✕	slab_E ✕	no_equ_16 ✕	no_equ_4 ✕	ads_site ✕	Calculator ✕
1	Cu₅₄Li	-190.592	ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058	ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141	f	vasp
2	BeCu₅₄	-190.592	ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696	ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616	f	vasp
3	Cu₅₄B	-190.592	ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007	ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662	f	vasp
4	Cu₅₄C	-190.592	ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513	ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427	f	vasp
5	Cu₅₄N	-190.592	ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007	ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725	f	vasp
6	Cu₅₄O	-190.592	ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168	ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406	f	vasp
7	Cu₅₄F	-190.592	-	ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335	f	vasp
8	Cu₅₄Ar	-190.592	ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006	ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057	f	vasp

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