ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ slab_E ✕ Maximum stress ✕ Charge ✕ no_equ_15 ✕ no_equ_20 ✕ no_equ_6 ✕ Mass ✕ no_equ_9 ✕ no_equ_2 ✕ Calculator ✕ no_equ_10 ✕ distance ✕ no_equ_30 ✕ Username ✕ no_equ_24 ✕ no_equ_8 ✕ Age ✕ no_equ_31 ✕ Volume ✕ no_equ_12 ✕ no_equ_1 ✕ no_equ_11 ✕ no_equ_29 ✕
1 Cu54Li -190.592 0.009 0.000 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 3438.424 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 vasp ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 1.865 - hecc - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 13M - 1730.483 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 -
2 BeCu54 -190.592 0.008 0.000 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 - ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 3440.496 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 vasp ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 1.012 - hecc - ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 13M - 1730.483 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 -
3 Cu54B -190.592 0.008 0.000 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 - ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 3442.294 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 vasp ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 0.409 - hecc - ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 13M - 1730.483 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 -
4 Cu54C -190.592 0.008 0.000 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 3443.495 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 vasp ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 0.260 - hecc - ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 13M - 1730.483 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 -
5 Cu54N -190.592 0.007 0.000 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 - ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 3445.491 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 vasp ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 0.399 - hecc - ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 13M - 1730.483 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 -
6 Cu54O -190.592 0.009 0.000 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 3447.483 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 vasp ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 0.772 - hecc - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 13M - 1730.483 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 -
7 Cu54F -190.592 0.009 0.000 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 3450.482 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 vasp ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 1.238 - hecc - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 13M - 1730.483 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 -
8 Cu54Ar -190.592 0.009 0.000 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 3471.432 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 vasp ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 3.861 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 hecc ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 13M ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 1730.483 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005