ASE database

Displaying rows 1-25 out of 594

↓ ID ✕	Formula ✕	PBC ✕	no_equ_13 ✕	no_equ_1 ✕	no_equ_23 ✕
1	Cu₅₄Li	TTT	ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126	ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046	-
2	BeCu₅₄	TTT	ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465	ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046	-
3	Cu₅₄B	TTT	ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236	ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781	-
4	Cu₅₄C	TTT	ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632	ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493	-
5	Cu₅₄N	TTT	ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042	ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448	-
6	Cu₅₄O	TTT	ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321	ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372	-
7	Cu₅₄F	TTT	ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801	ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084	-
8	Cu₅₄Ar	TTT	ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009	ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500	ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005

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