ASE database

Displaying rows 1-8 out of 8
Formula ✕ no_equ_11 ✕ no_equ_14 ✕ Dipole_val ✕ plane_index ✕ Number of atoms ✕ PBC ✕ Username ✕ no_equ_30 ✕ no_equ_6 ✕ no_equ_5 ✕ Mass ✕ no_equ_16 ✕ Calculator ✕ ads_E ✕ no_equ_9 ✕ Magnetic moment ✕ Volume ✕ str_E ✕ no_equ_29 ✕ atom_E ✕ no_equ_23 ✕ no_equ_25 ✕ no_equ_3 ✕ no_equ_7 ✕
Cu54Li ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 -2.989 100 55 TTT hecc - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 3438.424 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 vasp -2.222 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 0.000 1730.483 -193.113 - -0.299 - - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290
BeCu54 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 -0.069 100 55 TTT hecc - ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 3440.496 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 vasp -2.934 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 -0.000 1730.483 -193.566 - -0.039 - - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799
Cu54B ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 0.558 100 55 TTT hecc - ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 3442.294 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 vasp -5.472 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 0.000 1730.483 -196.413 - -0.349 - - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794
Cu54C ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 0.431 100 55 TTT hecc - ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 3443.495 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 vasp -6.254 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 -0.000 1730.483 -198.094 - -1.248 - - ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061
Cu54N ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 0.356 100 55 TTT hecc - ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 3445.491 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 vasp -4.599 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 -0.000 1730.483 -198.315 - -3.124 - - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705
Cu54O ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 0.473 100 55 TTT hecc - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 3447.483 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 vasp -5.385 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 0.000 1730.483 -197.510 - -1.533 - - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941
Cu54F ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 0.677 100 55 TTT hecc - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 3450.482 - vasp -4.264 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 -0.000 1730.483 -195.280 - -0.424 - - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138
Cu54Ar ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 -0.049 100 55 TTT hecc ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 3471.432 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 vasp 0.020 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 -0.000 1730.483 -190.598 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 -0.025 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015