ASE database

Displaying rows 1-25 out of 31
Formula ✕ Energy ✕ no_equ_11 ✕ no_equ_20 ✕ Age ✕ no_equ_25 ✕ Magnetic moment ✕ PBC ✕ no_equ_23 ✕ no_equ_1 ✕ no_equ_17 ✕ atom_E ✕ no_equ_3 ✕ no_equ_5 ✕ no_equ_27 ✕ no_equ_9 ✕ no_equ_13 ✕
Cu54Li -193.113 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - 13M - 0.000 TTT - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 - -0.299 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 - ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126
BeCu54 -193.566 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - 13M - -0.000 TTT - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 -0.039 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 - ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465
Cu54B -196.413 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - 13M - 0.000 TTT - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 -0.349 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 - ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236
Cu54C -198.094 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 13M - -0.000 TTT - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 -1.248 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 - ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632
Cu54N -198.315 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - 13M - -0.000 TTT - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 -3.124 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 - ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042
Cu54O -197.510 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - 13M - 0.000 TTT - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 - -1.533 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 - ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321
Cu54F -195.280 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - 13M - -0.000 TTT - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 - -0.424 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 - ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801
Cu54Ar -190.598 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 13M ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 -0.000 TTT ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 -0.025 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009