ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ ads_E ✕ no_equ_30 ✕ Calculator ✕ no_equ_10 ✕ Username ✕ no_equ_7 ✕ atom_E ✕ no_equ_13 ✕ slab_E ✕ str_E ✕ no_equ_11 ✕ no_equ_28 ✕ Number of atoms ✕ no_equ_16 ✕ no_equ_20 ✕ no_equ_18 ✕ no_equ_23 ✕ Age ✕ Mass ✕ no_equ_12 ✕ no_equ_1 ✕ no_equ_24 ✕ no_equ_4 ✕ no_equ_2 ✕
1 Cu54Li -2.222 - vasp ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 hecc ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 -0.299 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 -190.592 -193.113 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - 55 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - - - 13M 3438.424 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,dipole:-2.353,distance:1.877,ads_E:-2.141 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567
2 BeCu54 -2.934 - vasp ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 hecc ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -0.039 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 -190.592 -193.566 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - 55 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 - ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - 13M 3440.496 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,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415
3 Cu54B -5.472 - vasp ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 hecc ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 -0.349 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 -190.592 -196.413 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - 55 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - - - 13M 3442.294 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:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180
4 Cu54C -6.254 - vasp ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 hecc ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 -1.248 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 -190.592 -198.094 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - 55 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 - 13M 3443.495 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,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067
5 Cu54N -4.599 - vasp ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 hecc ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 -3.124 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 -190.592 -198.315 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - 55 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 - ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - 13M 3445.491 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,dipole:0.368,distance:0.386,ads_E:-4.725 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156
6 Cu54O -5.385 - vasp ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 hecc ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 -1.533 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 -190.592 -197.510 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - 55 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - - - 13M 3447.483 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:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909
7 Cu54F -4.264 - vasp ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 hecc ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 -0.424 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 -190.592 -195.280 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - 55 - - - - 13M 3450.482 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:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637
8 Cu54Ar 0.020 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 vasp ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 hecc ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 -0.025 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 -190.592 -190.598 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 55 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 13M 3471.432 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:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278