ASE database

Displaying rows 1-8 out of 8
Formula ✕ slab_E ✕ Age ✕ no_equ_19 ✕ no_equ_6 ✕ no_equ_22 ✕ no_equ_12 ✕ atom_E ✕ no_equ_23 ✕ str_E ✕ no_equ_16 ✕ no_equ_18 ✕ no_equ_29 ✕ Maximum stress ✕ PBC ✕ Username ✕ no_equ_15 ✕ no_equ_21 ✕ no_equ_31 ✕ no_equ_13 ✕ Magnetic moment ✕
Cu54Li -190.592 13M - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 - ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 -0.299 - -193.113 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - - 0.009 TTT hecc ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 - - ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 0.000
BeCu54 -190.592 13M - ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 - ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 -0.039 - -193.566 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - 0.008 TTT hecc ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 - - ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 -0.000
Cu54B -190.592 13M - ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 - ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 -0.349 - -196.413 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - - 0.008 TTT hecc ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 - - ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 0.000
Cu54C -190.592 13M 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:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 -1.248 - -198.094 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 - 0.008 TTT hecc ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 - ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 -0.000
Cu54N -190.592 13M 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:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 -3.124 - -198.315 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - 0.007 TTT hecc ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 - - ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 -0.000
Cu54O -190.592 13M - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 - ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 -1.533 - -197.510 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - - 0.009 TTT hecc ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 - - ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 0.000
Cu54F -190.592 13M - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 - ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 -0.424 - -195.280 - - - 0.009 TTT hecc ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 - - ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 -0.000
Cu54Ar -190.592 13M ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 -0.025 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 -190.598 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 0.009 TTT hecc ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 -0.000