ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ ads_E ✕ no_equ_30 ✕ Calculator ✕ no_equ_10 ✕ Username ✕ no_equ_7 ✕ atom_E ✕ no_equ_13 ✕ slab_E ✕ str_E ✕ no_equ_11 ✕ no_equ_28 ✕ Number of atoms ✕
1 Cu54Li -2.222 - vasp ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 hecc ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 -0.299 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 -190.592 -193.113 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - 55
2 BeCu54 -2.934 - vasp ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 hecc ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -0.039 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 -190.592 -193.566 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - 55
3 Cu54B -5.472 - vasp ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 hecc ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 -0.349 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 -190.592 -196.413 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - 55
4 Cu54C -6.254 - vasp ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 hecc ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 -1.248 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 -190.592 -198.094 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - 55
5 Cu54N -4.599 - vasp ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 hecc ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 -3.124 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 -190.592 -198.315 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - 55
6 Cu54O -5.385 - vasp ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 hecc ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 -1.533 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 -190.592 -197.510 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - 55
7 Cu54F -4.264 - vasp ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 hecc ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 -0.424 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 -190.592 -195.280 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - 55
8 Cu54Ar 0.020 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 vasp ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 hecc ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 -0.025 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 -190.592 -190.598 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 55