ASE database

Displaying rows 1-8 out of 8
Formula ✕ slab_E ✕ ads_E ✕ Username ✕ Charge ✕ Age ✕ no_equ_21 ✕ no_equ_1 ✕ no_equ_16 ✕ Magnetic moment ✕ no_equ_10 ✕ no_equ_25 ✕ no_equ_26 ✕ Calculator ✕ no_equ_30 ✕ no_equ_12 ✕
Cu54Li -190.592 -2.222 hecc 0.000 13M - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 0.000 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - - vasp - ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165
BeCu54 -190.592 -2.934 hecc 0.000 13M - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -0.000 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - - vasp - ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632
Cu54B -190.592 -5.472 hecc 0.000 13M - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 0.000 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - - vasp - ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303
Cu54C -190.592 -6.254 hecc 0.000 13M ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 -0.000 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - - vasp - ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531
Cu54N -190.592 -4.599 hecc 0.000 13M - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 -0.000 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - - vasp - ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068
Cu54O -190.592 -5.385 hecc 0.000 13M - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 0.000 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - - vasp - ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372
Cu54F -190.592 -4.264 hecc 0.000 13M - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 - -0.000 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - - vasp - ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889
Cu54Ar -190.592 0.020 hecc 0.000 13M ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -0.000 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 vasp ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010