ASE database

Displaying rows 1-25 out of 31
Formula ✕ Calculator ✕ Dipole_val ✕ Maximum force ✕ no_equ_30 ✕ no_equ_1 ✕ no_equ_19 ✕ no_equ_26 ✕ no_equ_21 ✕ no_equ_16 ✕ no_equ_22 ✕ Energy ✕ no_equ_28 ✕ Mass ✕ str_E ✕ no_equ_2 ✕ no_equ_17 ✕ slab_E ✕ no_equ_12 ✕ no_equ_9 ✕
Cu54Li vasp -2.989 0.009 - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 - - - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - -193.113 - 3438.424 -193.113 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 - -190.592 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744
BeCu54 vasp -0.069 0.010 - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 - - - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 - -193.566 - 3440.496 -193.566 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 -190.592 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653
Cu54B vasp 0.558 0.005 - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 - - - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - -196.413 - 3442.294 -196.413 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 -190.592 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278
Cu54C vasp 0.431 0.010 - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 - ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 - -198.094 - 3443.495 -198.094 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 -190.592 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037
Cu54N vasp 0.356 0.005 - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 - - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 - -198.315 - 3445.491 -198.315 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 -190.592 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933
Cu54O vasp 0.473 0.008 - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 - - - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - -197.510 - 3447.483 -197.510 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 - -190.592 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842
Cu54F vasp 0.677 0.006 - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 - - - - - -195.280 - 3450.482 -195.280 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 - -190.592 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006
Cu54Ar vasp -0.049 0.007 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,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 -190.598 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 3471.432 -190.598 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 -190.592 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016