ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_24 ✕ no_equ_22 ✕ no_equ_13 ✕ no_equ_11 ✕ ads_site ✕ Calculator ✕ no_equ_25 ✕ no_equ_21 ✕ no_equ_19 ✕ no_equ_18 ✕ no_equ_28 ✕ Username ✕ Charge ✕ no_equ_1 ✕ no_equ_7 ✕ no_equ_12 ✕
1 Cu54Li - - ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 f vasp - - - - - hecc 0.000 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165
2 BeCu54 - - ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 f vasp - - - ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - hecc 0.000 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632
3 Cu54B - - ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 f vasp - - - - - hecc 0.000 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303
4 Cu54C - - ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 f vasp - ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 - hecc 0.000 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531
5 Cu54N - - ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 f vasp - - ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - hecc 0.000 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068
6 Cu54O - - ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 f vasp - - - - - hecc 0.000 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372
7 Cu54F - - ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 f vasp - - - - - hecc 0.000 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889
8 Cu54Ar ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 f vasp ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 hecc 0.000 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010