ASE database

Displaying rows 1-25 out of 31
Formula ✕ no_equ_2 ✕ no_equ_14 ✕ no_equ_22 ✕ no_equ_3 ✕ Magnetic moment ✕ no_equ_7 ✕ no_equ_24 ✕ no_equ_15 ✕ no_equ_21 ✕ no_equ_11 ✕ no_equ_23 ✕ atom_E ✕ no_equ_5 ✕ no_equ_4 ✕ no_equ_28 ✕ no_equ_27 ✕ ads_site ✕ Dipole_val ✕ plane_index ✕ slab_E ✕ Maximum force ✕ no_equ_10 ✕ Mass ✕ Volume ✕ distance ✕ Age ✕ no_equ_12 ✕ no_equ_29 ✕ Number of atoms ✕ no_equ_18 ✕ no_equ_16 ✕ PBC ✕ ↓ ID ✕ no_equ_1 ✕ no_equ_20 ✕ no_equ_30 ✕ ads_E ✕ no_equ_6 ✕ no_equ_17 ✕ Username ✕ Calculator ✕ no_equ_19 ✕ no_equ_25 ✕ no_equ_26 ✕ Charge ✕ Maximum stress ✕ no_equ_9 ✕
Cu54Li ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 0.000 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 - ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - -0.299 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 - - f -2.989 100 -190.592 0.009 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 3438.424 1730.483 1.865 13M ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 - 55 - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 TTT 1 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 - - -2.222 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 - hecc vasp - - - 0.000 0.009 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744
BeCu54 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 -0.000 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 - ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - -0.039 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 - - f -0.069 100 -190.592 0.010 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 3440.496 1730.483 1.012 13M ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 - 55 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 TTT 2 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 - - -2.934 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 hecc vasp - - - 0.000 0.008 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653
Cu54B ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 0.000 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 - ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - -0.349 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 - - f 0.558 100 -190.592 0.005 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 3442.294 1730.483 0.409 13M ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 - 55 - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 TTT 3 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 - - -5.472 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 hecc vasp - - - 0.000 0.008 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278
Cu54C ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 - ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 -0.000 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 - ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - -1.248 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 - - f 0.431 100 -190.592 0.010 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 3443.495 1730.483 0.260 13M ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 - 55 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 TTT 4 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 - -6.254 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 hecc vasp ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 - - 0.000 0.008 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037
Cu54N ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 -0.000 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 - ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - -3.124 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 - - f 0.356 100 -190.592 0.005 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 3445.491 1730.483 0.399 13M ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 - 55 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 TTT 5 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 - - -4.599 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 hecc vasp ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 - - 0.000 0.007 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933
Cu54O ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 0.000 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 - ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - -1.533 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 - - f 0.473 100 -190.592 0.008 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 3447.483 1730.483 0.772 13M ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 - 55 - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 TTT 6 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 - - -5.385 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 - hecc vasp - - - 0.000 0.009 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842
Cu54F ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 -0.000 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 - ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - -0.424 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 - - f 0.677 100 -190.592 0.006 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 3450.482 1730.483 1.238 13M ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 - 55 - - TTT 7 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 - - -4.264 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 - hecc vasp - - - 0.000 0.009 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006
Cu54Ar ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 -0.000 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 -0.025 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 f -0.049 100 -190.592 0.007 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 3471.432 1730.483 3.861 13M ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 55 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 TTT 8 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 0.020 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 hecc vasp ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 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 0.000 0.009 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016