ASE database

Displaying rows 1-8 out of 8
Formula ✕ no_equ_21 ✕ no_equ_18 ✕ Dipole_val ✕ Maximum force ✕ no_equ_12 ✕ no_equ_16 ✕ ads_E ✕ no_equ_6 ✕ no_equ_4 ✕ no_equ_2 ✕ Volume ✕ Magnetic moment ✕ Mass ✕ no_equ_14 ✕ atom_E ✕ no_equ_19 ✕ distance ✕ no_equ_5 ✕ Energy ✕ no_equ_28 ✕ str_E ✕ no_equ_10 ✕ no_equ_11 ✕ no_equ_20 ✕ no_equ_13 ✕ Calculator ✕ no_equ_30 ✕ no_equ_8 ✕ no_equ_1 ✕ no_equ_9 ✕ no_equ_15 ✕ Age ✕
Cu54Li - - -2.989 0.009 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 -2.222 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 1730.483 0.000 3438.424 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 -0.299 - 1.865 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 -193.113 - -193.113 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 vasp - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 13M
BeCu54 - ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 -0.069 0.010 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -2.934 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 1730.483 -0.000 3440.496 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 -0.039 - 1.012 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 -193.566 - -193.566 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 vasp - ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 13M
Cu54B - - 0.558 0.005 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 -5.472 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 1730.483 0.000 3442.294 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 -0.349 - 0.409 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 -196.413 - -196.413 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 vasp - ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 13M
Cu54C ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 0.431 0.010 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 -6.254 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 1730.483 -0.000 3443.495 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 -1.248 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 0.260 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 -198.094 - -198.094 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 vasp - ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 13M
Cu54N - ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 0.356 0.005 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 -4.599 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 1730.483 -0.000 3445.491 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 -3.124 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 0.399 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 -198.315 - -198.315 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 vasp - ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 13M
Cu54O - - 0.473 0.008 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 -5.385 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 1730.483 0.000 3447.483 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 -1.533 - 0.772 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 -197.510 - -197.510 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 vasp - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 13M
Cu54F - - 0.677 0.006 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 - -4.264 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 1730.483 -0.000 3450.482 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 -0.424 - 1.238 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 -195.280 - -195.280 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 vasp - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 13M
Cu54Ar ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 -0.049 0.007 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 0.020 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 1730.483 -0.000 3471.432 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 -0.025 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 3.861 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 -190.598 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 -190.598 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 vasp ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 13M