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 ✕
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 -
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 -
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 -
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 -
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 -
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 -
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 -
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