ASE database

Displaying rows 1-8 out of 8
Formula ✕ no_equ_1 ✕ no_equ_14 ✕ no_equ_13 ✕ Mass ✕ no_equ_4 ✕ no_equ_31 ✕ no_equ_18 ✕ no_equ_15 ✕ no_equ_9 ✕ Volume ✕ no_equ_7 ✕ no_equ_30 ✕ Magnetic moment ✕ no_equ_23 ✕ no_equ_26 ✕ atom_E ✕ no_equ_11 ✕ plane_index ✕ Calculator ✕ no_equ_25 ✕ no_equ_3 ✕ slab_E ✕ Number of atoms ✕ Username ✕ no_equ_6 ✕
Cu54Li ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 3438.424 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 - - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 1730.483 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - 0.000 - - -0.299 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 100 vasp - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 -190.592 55 hecc ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776
BeCu54 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 3440.496 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 - ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 1730.483 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 - -0.000 - - -0.039 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 100 vasp - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 -190.592 55 hecc ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506
Cu54B ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 3442.294 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 - - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 1730.483 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - 0.000 - - -0.349 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 100 vasp - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 -190.592 55 hecc ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361
Cu54C ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 3443.495 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 - ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 1730.483 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 - -0.000 - - -1.248 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 100 vasp - ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 -190.592 55 hecc ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915
Cu54N ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 3445.491 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 - ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 1730.483 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 - -0.000 - - -3.124 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 100 vasp - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 -190.592 55 hecc ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404
Cu54O ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 3447.483 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 - - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 1730.483 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - 0.000 - - -1.533 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 100 vasp - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 -190.592 55 hecc ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883
Cu54F ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 3450.482 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 - - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 1730.483 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - -0.000 - - -0.424 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 100 vasp - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 -190.592 55 hecc ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859
Cu54Ar ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 3471.432 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 1730.483 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 -0.000 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 -0.025 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 100 vasp ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 -190.592 55 hecc ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007