ASE database

Displaying rows 1-8 out of 8
Formula ✕ ads_site ✕ no_equ_3 ✕ no_equ_19 ✕ Username ✕ no_equ_7 ✕ Calculator ✕ no_equ_11 ✕ ads_E ✕ no_equ_24 ✕ no_equ_16 ✕ no_equ_8 ✕ no_equ_23 ✕ no_equ_27 ✕ Dipole_val ✕ Charge ✕ no_equ_5 ✕ no_equ_14 ✕ no_equ_10 ✕ no_equ_9 ✕ Maximum force ✕
Cu54Li f ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - hecc ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 vasp ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 -2.222 - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 - - -2.989 0.000 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 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 0.009
BeCu54 f ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 - hecc ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 vasp ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 -2.934 - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 - - -0.069 0.000 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 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 0.010
Cu54B f ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - hecc ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 vasp ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 -5.472 - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 - - 0.558 0.000 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 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 0.005
Cu54C f ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 hecc ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 vasp ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 -6.254 - ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 - - 0.431 0.000 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 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 0.010
Cu54N f ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 hecc ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 vasp ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 -4.599 - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 - - 0.356 0.000 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 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 0.005
Cu54O f ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - hecc ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 vasp ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 -5.385 - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 - - 0.473 0.000 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 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 0.008
Cu54F f ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - hecc ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 vasp ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 -4.264 - - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - - 0.677 0.000 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 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 0.006
Cu54Ar f ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 hecc ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 vasp ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 0.020 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 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 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 -0.049 0.000 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 0.007