ASE database

Displaying rows 1-8 out of 8
Formula ✕ Magnetic moment ✕ Age ✕ no_equ_16 ✕ Energy ✕ Number of atoms ✕ no_equ_26 ✕ no_equ_18 ✕ no_equ_31 ✕ PBC ✕ plane_index ✕ ads_site ✕ no_equ_27 ✕ no_equ_15 ✕ no_equ_24 ✕ Username ✕ no_equ_8 ✕ no_equ_23 ✕ slab_E ✕ atom_E ✕ no_equ_10 ✕ no_equ_28 ✕ Charge ✕ no_equ_5 ✕ no_equ_3 ✕
Cu54Li 0.000 13M ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 -193.113 55 - - - TTT 100 f - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 - hecc ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 - -190.592 -0.299 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - 0.000 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949
BeCu54 -0.000 13M ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -193.566 55 - ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - TTT 100 f - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 - hecc ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 - -190.592 -0.039 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - 0.000 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237
Cu54B 0.000 13M ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 -196.413 55 - - - TTT 100 f - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 - hecc ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 - -190.592 -0.349 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - 0.000 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490
Cu54C -0.000 13M ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 -198.094 55 - ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 - TTT 100 f - ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 - hecc ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 - -190.592 -1.248 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - 0.000 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762
Cu54N -0.000 13M ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 -198.315 55 - ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - TTT 100 f - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 - hecc ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 - -190.592 -3.124 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - 0.000 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570
Cu54O 0.000 13M ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 -197.510 55 - - - TTT 100 f - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 - hecc ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 - -190.592 -1.533 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - 0.000 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226
Cu54F -0.000 13M - -195.280 55 - - - TTT 100 f - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 - hecc ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - -190.592 -0.424 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - 0.000 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090
Cu54Ar -0.000 13M ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -190.598 55 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 TTT 100 f ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 hecc ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 -190.592 -0.025 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 0.000 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139