ASE database

Displaying rows 1-25 out of 127
Formula ✕ ads_site ✕ Number of atoms ✕ no_equ_10 ✕ no_equ_23 ✕ no_equ_28 ✕ no_equ_8 ✕ PBC ✕ plane_index ✕ no_equ_16 ✕ atom_E ✕ Magnetic moment ✕ Energy ✕ Maximum stress ✕ ads_E ✕ no_equ_15 ✕ Username ✕ no_equ_17 ✕ no_equ_26 ✕ no_equ_30 ✕ no_equ_1 ✕
Cu54Li f 55 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 TTT 100 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 -0.299 0.000 -193.113 0.009 -2.222 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 hecc - - - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046
BeCu54 f 55 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - - ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 TTT 100 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -0.039 -0.000 -193.566 0.008 -2.934 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 hecc ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 - - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046
Cu54B f 55 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - - ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 TTT 100 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 -0.349 0.000 -196.413 0.008 -5.472 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 hecc ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 - - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781
Cu54C f 55 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - - ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 TTT 100 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 -1.248 -0.000 -198.094 0.008 -6.254 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 hecc ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 - - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493
Cu54N f 55 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - - ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 TTT 100 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 -3.124 -0.000 -198.315 0.007 -4.599 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 hecc ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 - - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448
Cu54O f 55 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 TTT 100 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 -1.533 0.000 -197.510 0.009 -5.385 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 hecc - - - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372
Cu54F f 55 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 TTT 100 - -0.424 -0.000 -195.280 0.009 -4.264 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 hecc - - - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084
Cu54Ar f 55 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 TTT 100 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -0.025 -0.000 -190.598 0.009 0.020 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 hecc ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 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