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 ✕
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
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
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
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
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
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
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
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