ASE database

Displaying rows 1-8 out of 8

↓ ID ✕	Formula ✕	PBC ✕	atom_E ✕	no_equ_15 ✕	no_equ_11 ✕	Number of atoms ✕	Calculator ✕	no_equ_21 ✕
1	Cu₅₄Li	TTT	-0.299	ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066	ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244	55	vasp	-
2	BeCu₅₄	TTT	-0.039	ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774	ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313	55	vasp	-
3	Cu₅₄B	TTT	-0.349	ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180	ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989	55	vasp	-
4	Cu₅₄C	TTT	-1.248	ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345	ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693	55	vasp	ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928
5	Cu₅₄N	TTT	-3.124	ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016	ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162	55	vasp	-
6	Cu₅₄O	TTT	-1.533	ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174	ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537	55	vasp	-
7	Cu₅₄F	TTT	-0.424	ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666	ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125	55	vasp	-
8	Cu₅₄Ar	TTT	-0.025	ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007	ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012	55	vasp	ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005