ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Energy ✕ no_equ_3 ✕ plane_index ✕ no_equ_25 ✕ no_equ_10 ✕ no_equ_22 ✕ no_equ_9 ✕ no_equ_8 ✕ no_equ_21 ✕ no_equ_30 ✕ Maximum force ✕ no_equ_20 ✕ Magnetic moment ✕ ads_site ✕ atom_E ✕
1 Cu54Li -193.113 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 100 - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 - - 0.009 - 0.000 f -0.299
2 BeCu54 -193.566 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 100 - ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 - - 0.010 - -0.000 f -0.039
3 Cu54B -196.413 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 100 - ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 - - 0.005 - 0.000 f -0.349
4 Cu54C -198.094 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 100 - ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 - 0.010 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 -0.000 f -1.248
5 Cu54N -198.315 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 100 - ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 - - 0.005 - -0.000 f -3.124
6 Cu54O -197.510 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 100 - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 - - 0.008 - 0.000 f -1.533
7 Cu54F -195.280 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 100 - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - - 0.006 - -0.000 f -0.424
8 Cu54Ar -190.598 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 100 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 0.007 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 -0.000 f -0.025