ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_6 ✕ slab_E ✕ no_equ_10 ✕ ads_site ✕ Volume ✕ Dipole_val ✕ no_equ_12 ✕ Calculator ✕ no_equ_18 ✕ Number of atoms ✕ no_equ_16 ✕ plane_index ✕ no_equ_21 ✕ ads_E ✕ no_equ_13 ✕ atom_E ✕ no_equ_1 ✕ no_equ_9 ✕ no_equ_25 ✕ no_equ_5 ✕ no_equ_28 ✕ no_equ_29 ✕ PBC ✕ no_equ_11 ✕ Magnetic moment ✕ no_equ_4 ✕ Username ✕ no_equ_17 ✕ no_equ_8 ✕ no_equ_14 ✕ str_E ✕ no_equ_30 ✕ no_equ_27 ✕ no_equ_26 ✕ Maximum stress ✕ Mass ✕ no_equ_7 ✕ no_equ_3 ✕ distance ✕ Energy ✕ no_equ_2 ✕ no_equ_23 ✕ Age ✕
1 Cu54Li ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 -190.592 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 f 1730.483 -2.989 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 vasp - 55 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 100 - -2.222 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 -0.299 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:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 - - TTT ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 0.000 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 hecc - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 -193.113 - - - 0.009 3438.424 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 1.865 -193.113 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 - 13M
2 BeCu54 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 -190.592 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 f 1730.483 -0.069 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 vasp ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 55 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 100 - -2.934 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 -0.039 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:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 - - TTT ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 -0.000 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 hecc ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 -193.566 - - - 0.008 3440.496 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 1.012 -193.566 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 - 13M
3 Cu54B ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 -190.592 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 f 1730.483 0.558 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 vasp - 55 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 100 - -5.472 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 -0.349 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:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 - - TTT ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 0.000 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 hecc ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 -196.413 - - - 0.008 3442.294 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 0.409 -196.413 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 - 13M
4 Cu54C ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 -190.592 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 f 1730.483 0.431 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 vasp ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 55 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 100 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 -6.254 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 -1.248 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:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 - - TTT ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 -0.000 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 hecc ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 -198.094 - - - 0.008 3443.495 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 0.260 -198.094 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 - 13M
5 Cu54N ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 -190.592 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 f 1730.483 0.356 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 vasp ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 55 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 100 - -4.599 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 -3.124 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:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 - - TTT ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 -0.000 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 hecc ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 -198.315 - - - 0.007 3445.491 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 0.399 -198.315 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 - 13M
6 Cu54O ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 -190.592 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 f 1730.483 0.473 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 vasp - 55 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 100 - -5.385 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 -1.533 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:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 - - TTT ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 0.000 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 hecc - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 -197.510 - - - 0.009 3447.483 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 0.772 -197.510 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 - 13M
7 Cu54F ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 -190.592 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 f 1730.483 0.677 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 vasp - 55 - 100 - -4.264 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 -0.424 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:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 - - TTT ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 -0.000 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 hecc - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 -195.280 - - - 0.009 3450.482 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 1.238 -195.280 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 - 13M
8 Cu54Ar ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 -190.592 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 f 1730.483 -0.049 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 vasp ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 55 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 100 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 0.020 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 -0.025 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:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 TTT ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 -0.000 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 hecc ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 -190.598 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 0.009 3471.432 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 3.861 -190.598 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 13M