ASE database

Displaying rows 1-25 out of 2180
Formula ✕ no_equ_29 ✕ no_equ_19 ✕ no_equ_30 ✕ no_equ_26 ✕ no_equ_6 ✕ no_equ_14 ✕ no_equ_13 ✕ Energy ✕ Magnetic moment ✕ PBC ✕ ads_site ✕ Maximum force ✕ no_equ_4 ✕ no_equ_23 ✕ no_equ_27 ✕ no_equ_24 ✕ no_equ_18 ✕ no_equ_31 ✕ no_equ_5 ✕ no_equ_15 ✕ Mass ✕ Number of atoms ✕ no_equ_22 ✕ ads_E ✕
Cu54Li - - - - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 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 -193.113 0.000 TTT f 0.009 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 - - - - - ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 3438.424 55 - -2.222
BeCu54 - - - - ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 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 -193.566 -0.000 TTT f 0.010 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:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 3440.496 55 - -2.934
Cu54B - - - - ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 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 -196.413 0.000 TTT f 0.005 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 - - - - - ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 3442.294 55 - -5.472
Cu54C - ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 - - ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 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 -198.094 -0.000 TTT f 0.010 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:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 3443.495 55 - -6.254
Cu54N - ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 - - ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 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 -198.315 -0.000 TTT f 0.005 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:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 3445.491 55 - -4.599
Cu54O - - - - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 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 -197.510 0.000 TTT f 0.008 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 - - - - - ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 3447.483 55 - -5.385
Cu54F - - - - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 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 -195.280 -0.000 TTT f 0.006 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 - - - - - ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 3450.482 55 - -4.264
Cu54Ar ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 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 -190.598 -0.000 TTT f 0.007 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 3471.432 55 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 0.020