ASE database

Displaying rows 1-25 out of 414
Formula ✕ no_equ_1 ✕ slab_E ✕ no_equ_31 ✕ str_E ✕ no_equ_29 ✕ no_equ_18 ✕ no_equ_20 ✕ no_equ_19 ✕ no_equ_15 ✕ Number of atoms ✕ no_equ_14 ✕ plane_index ✕ Age ✕ no_equ_10 ✕ Maximum stress ✕ no_equ_17 ✕ no_equ_23 ✕ Magnetic moment ✕ no_equ_25 ✕ no_equ_2 ✕ no_equ_28 ✕ no_equ_3 ✕ no_equ_7 ✕ no_equ_9 ✕ Username ✕ Dipole_val ✕ no_equ_11 ✕ Calculator ✕ atom_E ✕ Mass ✕ no_equ_5 ✕ no_equ_12 ✕ no_equ_24 ✕ no_equ_26 ✕ no_equ_16 ✕ no_equ_22 ✕ PBC ✕
Cu54Li ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 -190.592 - -193.113 - - - - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 55 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 100 13M ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 0.009 - - 0.000 - ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 hecc -2.989 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 vasp -0.299 3438.424 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 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 - TTT
BeCu54 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 -190.592 - -193.566 - 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 55 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 100 13M ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 0.008 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 - -0.000 - ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 hecc -0.069 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 vasp -0.039 3440.496 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 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 - TTT
Cu54B ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 -190.592 - -196.413 - - - - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 55 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 100 13M ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 0.008 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 - 0.000 - ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 hecc 0.558 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 vasp -0.349 3442.294 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 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 - TTT
Cu54C ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 -190.592 - -198.094 - ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 55 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 100 13M ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 0.008 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 - -0.000 - ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 - ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 hecc 0.431 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 vasp -1.248 3443.495 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 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 - TTT
Cu54N ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 -190.592 - -198.315 - ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 55 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 100 13M ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 0.007 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 - -0.000 - ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 hecc 0.356 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 vasp -3.124 3445.491 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 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 - TTT
Cu54O ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 -190.592 - -197.510 - - - - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 55 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 100 13M ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 0.009 - - 0.000 - ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 hecc 0.473 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 vasp -1.533 3447.483 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 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 - TTT
Cu54F ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 -190.592 - -195.280 - - - - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 55 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 100 13M ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 0.009 - - -0.000 - ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 hecc 0.677 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 vasp -0.424 3450.482 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 - - - - TTT
Cu54Ar ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 -190.592 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 -190.598 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 55 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 100 13M ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 0.009 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 -0.000 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 hecc -0.049 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 vasp -0.025 3471.432 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 TTT