ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ no_equ_26 ✕ no_equ_24 ✕ ads_site ✕ no_equ_11 ✕ no_equ_1 ✕ Maximum stress ✕ Maximum force ✕ no_equ_12 ✕ no_equ_20 ✕ no_equ_14 ✕ no_equ_30 ✕ no_equ_21 ✕ no_equ_29 ✕ slab_E ✕ no_equ_4 ✕ no_equ_10 ✕ Calculator ✕ no_equ_16 ✕ str_E ✕ no_equ_3 ✕
1 - - f ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 0.009 0.009 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 - ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 - - - -190.592 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 vasp ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 -193.113 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949
2 - - f ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 0.008 0.010 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 - ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 - - - -190.592 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 vasp ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -193.566 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237
3 - - f ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 0.008 0.005 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 - ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 - - - -190.592 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 vasp ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 -196.413 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490
4 - - f ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 0.008 0.010 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 - ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 - -190.592 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 vasp ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 -198.094 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762
5 - - f ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 0.007 0.005 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 - ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 - - - -190.592 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 vasp ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 -198.315 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570
6 - - f ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 0.009 0.008 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 - ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 - - - -190.592 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 vasp ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 -197.510 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226
7 - - f ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 0.009 0.006 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 - ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - - - -190.592 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 vasp - -195.280 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090
8 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 f ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 0.009 0.007 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 -190.592 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 vasp ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -190.598 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139