ASE database

Displaying rows 1-8 out of 8
Formula ✕ no_equ_28 ✕ no_equ_26 ✕ no_equ_12 ✕ Volume ✕ no_equ_27 ✕ no_equ_21 ✕ PBC ✕ no_equ_20 ✕ Magnetic moment ✕ no_equ_9 ✕ distance ✕ no_equ_6 ✕ no_equ_10 ✕ no_equ_2 ✕ plane_index ✕ no_equ_13 ✕ no_equ_17 ✕ Maximum force ✕ no_equ_14 ✕ no_equ_5 ✕ ads_E ✕ no_equ_18 ✕ slab_E ✕ no_equ_3 ✕ ads_site ✕ no_equ_16 ✕ no_equ_19 ✕ no_equ_11 ✕ Number of atoms ✕ no_equ_30 ✕ Maximum stress ✕ no_equ_22 ✕ Calculator ✕
Cu54Li - - ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 1730.483 - - TTT - 0.000 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 1.865 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 100 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 - 0.009 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 -2.222 - -190.592 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 f ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 55 - 0.009 - vasp
BeCu54 - - ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 1730.483 - - TTT - -0.000 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 1.012 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 100 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 0.010 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 -2.934 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 -190.592 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 f ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 - ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 55 - 0.008 - vasp
Cu54B - - ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 1730.483 - - TTT - 0.000 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 0.409 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 100 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 0.005 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 -5.472 - -190.592 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 f ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 55 - 0.008 - vasp
Cu54C - - ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 1730.483 - ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 TTT ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 -0.000 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 0.260 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 100 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 0.010 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 -6.254 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 -190.592 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 f ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 55 - 0.008 - vasp
Cu54N - - ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 1730.483 - - TTT - -0.000 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 0.399 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 100 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 0.005 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 -4.599 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 -190.592 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 f ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 55 - 0.007 - vasp
Cu54O - - ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 1730.483 - - TTT - 0.000 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 0.772 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 100 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 - 0.008 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 -5.385 - -190.592 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 f ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 55 - 0.009 - vasp
Cu54F - - ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 1730.483 - - TTT - -0.000 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 1.238 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 100 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 - 0.006 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 -4.264 - -190.592 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 f - - ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 55 - 0.009 - vasp
Cu54Ar ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 1730.483 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 TTT ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 -0.000 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 3.861 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 100 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 0.007 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 0.020 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 -190.592 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 f ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 55 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 0.009 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 vasp