ASE database

Displaying rows 1-8 out of 8
Formula ✕ Number of atoms ✕ Magnetic moment ✕ no_equ_11 ✕ Energy ✕ no_equ_4 ✕ Maximum stress ✕ no_equ_18 ✕ Maximum force ✕ no_equ_9 ✕ no_equ_13 ✕ no_equ_14 ✕ no_equ_30 ✕
Cu54Li 55 0.000 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 -193.113 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 0.009 - 0.009 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 -
BeCu54 55 -0.000 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 -193.566 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 0.008 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 0.010 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 -
Cu54B 55 0.000 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 -196.413 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 0.008 - 0.005 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 -
Cu54C 55 -0.000 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 -198.094 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 0.008 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 0.010 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 -
Cu54N 55 -0.000 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 -198.315 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 0.007 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 0.005 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 -
Cu54O 55 0.000 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 -197.510 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 0.009 - 0.008 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 -
Cu54F 55 -0.000 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 -195.280 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 0.009 - 0.006 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 -
Cu54Ar 55 -0.000 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 -190.598 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 0.009 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 0.007 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005