ASE database

Displaying rows 1-25 out of 594
Formula ✕ no_equ_23 ✕ no_equ_1 ✕ no_equ_8 ✕ no_equ_29 ✕ Calculator ✕ no_equ_9 ✕ no_equ_10 ✕ no_equ_3 ✕ plane_index ✕ ads_site ✕
Cu54Li - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 - vasp ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 100 f
BeCu54 - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 - vasp ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 100 f
Cu54B - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 - vasp ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 100 f
Cu54C - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 - vasp ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 100 f
Cu54N - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 - vasp ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 100 f
Cu54O - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 - vasp ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 100 f
Cu54F - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - vasp ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 100 f
Cu54Ar 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:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 vasp ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 100 f