ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_14 ✕ no_equ_12 ✕ Dipole_val ✕ no_equ_19 ✕ Energy ✕ ads_E ✕ no_equ_21 ✕ Maximum force ✕ Username ✕ plane_index ✕ no_equ_29 ✕ Charge ✕ distance ✕ no_equ_11 ✕ no_equ_6 ✕ no_equ_26 ✕ PBC ✕ no_equ_20 ✕ no_equ_27 ✕
1 Cu54Li ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 -2.989 - -193.113 -2.222 - 0.009 hecc 100 - 0.000 1.865 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 - TTT - -
2 BeCu54 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 -0.069 - -193.566 -2.934 - 0.010 hecc 100 - 0.000 1.012 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 - TTT - -
3 Cu54B ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 0.558 - -196.413 -5.472 - 0.005 hecc 100 - 0.000 0.409 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 - TTT - -
4 Cu54C ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 0.431 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 -198.094 -6.254 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 0.010 hecc 100 - 0.000 0.260 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 - TTT ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 -
5 Cu54N ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 0.356 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 -198.315 -4.599 - 0.005 hecc 100 - 0.000 0.399 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 - TTT - -
6 Cu54O ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 0.473 - -197.510 -5.385 - 0.008 hecc 100 - 0.000 0.772 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 - TTT - -
7 Cu54F ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 0.677 - -195.280 -4.264 - 0.006 hecc 100 - 0.000 1.238 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 - TTT - -
8 Cu54Ar ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 -0.049 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 -190.598 0.020 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 0.007 hecc 100 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 0.000 3.861 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 TTT ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005