ASE database

Displaying rows 1-8 out of 8
Formula ✕ str_E ✕ no_equ_29 ✕ Volume ✕ Energy ✕ no_equ_21 ✕ no_equ_27 ✕ Mass ✕ no_equ_26 ✕ Calculator ✕ slab_E ✕ no_equ_24 ✕ Dipole_val ✕ Number of atoms ✕ no_equ_6 ✕ ads_E ✕ no_equ_14 ✕ no_equ_7 ✕ Age ✕ atom_E ✕ no_equ_9 ✕ no_equ_23 ✕ Charge ✕
Cu54Li -193.113 - 1730.483 -193.113 - - 3438.424 - vasp -190.592 - -2.989 55 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 -2.222 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 13M -0.299 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 - 0.000
BeCu54 -193.566 - 1730.483 -193.566 - - 3440.496 - vasp -190.592 - -0.069 55 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 -2.934 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 13M -0.039 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 - 0.000
Cu54B -196.413 - 1730.483 -196.413 - - 3442.294 - vasp -190.592 - 0.558 55 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 -5.472 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 13M -0.349 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 - 0.000
Cu54C -198.094 - 1730.483 -198.094 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 - 3443.495 - vasp -190.592 - 0.431 55 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 -6.254 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 13M -1.248 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 - 0.000
Cu54N -198.315 - 1730.483 -198.315 - - 3445.491 - vasp -190.592 - 0.356 55 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 -4.599 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 13M -3.124 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 - 0.000
Cu54O -197.510 - 1730.483 -197.510 - - 3447.483 - vasp -190.592 - 0.473 55 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 -5.385 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 13M -1.533 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 - 0.000
Cu54F -195.280 - 1730.483 -195.280 - - 3450.482 - vasp -190.592 - 0.677 55 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 -4.264 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 13M -0.424 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 - 0.000
Cu54Ar -190.598 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 1730.483 -190.598 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 3471.432 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 vasp -190.592 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 -0.049 55 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 0.020 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 13M -0.025 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 0.000