ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Number of atoms ✕ no_equ_13 ✕ no_equ_10 ✕ no_equ_27 ✕ no_equ_28 ✕ PBC ✕ no_equ_22 ✕ plane_index ✕ no_equ_26 ✕ no_equ_2 ✕ no_equ_30 ✕ no_equ_4 ✕ Charge ✕ no_equ_25 ✕ no_equ_23 ✕ no_equ_31 ✕ no_equ_3 ✕ no_equ_14 ✕
1 Cu54Li 55 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - - TTT - 100 - ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 - ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 0.000 - - - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084
2 BeCu54 55 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - - TTT - 100 - ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 - ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 0.000 - - - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448
3 Cu54B 55 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - - TTT - 100 - ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 - ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 0.000 - - - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193
4 Cu54C 55 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - - TTT - 100 - ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 - ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 0.000 - - - ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371
5 Cu54N 55 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - - TTT - 100 - ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 - ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 0.000 - - - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030
6 Cu54O 55 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - - TTT - 100 - ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 - ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 0.000 - - - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507
7 Cu54F 55 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - - TTT - 100 - ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 - ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 0.000 - - - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769
8 Cu54Ar 55 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 TTT ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 100 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 0.000 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008