ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ PBC ✕ Mass ✕ no_equ_30 ✕ no_equ_28 ✕ slab_E ✕ no_equ_3 ✕ no_equ_26 ✕ atom_E ✕ Age ✕ no_equ_10 ✕ ads_E ✕ no_equ_9 ✕ no_equ_2 ✕ no_equ_19 ✕ no_equ_15 ✕ no_equ_29 ✕ Energy ✕ Username ✕ no_equ_6 ✕ no_equ_4 ✕
1 Cu54Li TTT 3438.424 - - -190.592 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - -0.299 13M ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 -2.222 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 - -193.113 hecc ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
2 BeCu54 TTT 3440.496 - - -190.592 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 - -0.039 13M ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 -2.934 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 - -193.566 hecc ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616
3 Cu54B TTT 3442.294 - - -190.592 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - -0.349 13M ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 -5.472 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 - -196.413 hecc ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662
4 Cu54C TTT 3443.495 - - -190.592 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 - -1.248 13M ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 -6.254 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 - -198.094 hecc ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
5 Cu54N TTT 3445.491 - - -190.592 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 - -3.124 13M ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 -4.599 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 - -198.315 hecc ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
6 Cu54O TTT 3447.483 - - -190.592 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - -1.533 13M ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 -5.385 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 - -197.510 hecc ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
7 Cu54F TTT 3450.482 - - -190.592 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - -0.424 13M ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 -4.264 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 - -195.280 hecc ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
8 Cu54Ar TTT 3471.432 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 -190.592 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 -0.025 13M ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 0.020 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 -190.598 hecc ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057