ASE database

Displaying rows 1-25 out of 2180
Formula ✕ Mass ✕ no_equ_31 ✕ Volume ✕ no_equ_28 ✕ Number of atoms ✕ str_E ✕ Charge ✕ no_equ_13 ✕ no_equ_19 ✕ no_equ_14 ✕ no_equ_17 ✕
Cu54Li 3438.424 - 1730.483 - 55 -193.113 0.000 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 - ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 -
BeCu54 3440.496 - 1730.483 - 55 -193.566 0.000 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 - ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613
Cu54B 3442.294 - 1730.483 - 55 -196.413 0.000 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 - ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007
Cu54C 3443.495 - 1730.483 - 55 -198.094 0.000 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025
Cu54N 3445.491 - 1730.483 - 55 -198.315 0.000 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004
Cu54O 3447.483 - 1730.483 - 55 -197.510 0.000 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 - ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 -
Cu54F 3450.482 - 1730.483 - 55 -195.280 0.000 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 - ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 -
Cu54Ar 3471.432 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 1730.483 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 55 -190.598 0.000 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006