ASE database

Displaying rows 1-25 out of 594

↓ ID ✕	Formula ✕	Calculator ✕	no_equ_1 ✕	str_E ✕	Energy ✕	no_equ_25 ✕
1	Cu₅₄Li	vasp	ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046	-193.113	-193.113	-
2	BeCu₅₄	vasp	ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046	-193.566	-193.566	-
3	Cu₅₄B	vasp	ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781	-196.413	-196.413	-
4	Cu₅₄C	vasp	ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493	-198.094	-198.094	-
5	Cu₅₄N	vasp	ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448	-198.315	-198.315	-
6	Cu₅₄O	vasp	ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372	-197.510	-197.510	-
7	Cu₅₄F	vasp	ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084	-195.280	-195.280	-
8	Cu₅₄Ar	vasp	ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500	-190.598	-190.598	ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005

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