ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Maximum force ✕ no_equ_14 ✕ Calculator ✕ str_E ✕ no_equ_13 ✕ no_equ_2 ✕ no_equ_25 ✕ Volume ✕ ads_E ✕ no_equ_21 ✕ no_equ_28 ✕ no_equ_10 ✕ Username ✕ no_equ_16 ✕ no_equ_11 ✕ ads_site ✕ plane_index ✕ Maximum stress ✕ no_equ_3 ✕
1 0.009 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 vasp -193.113 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 - 1730.483 -2.222 - - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 hecc ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 f 100 0.009 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949
2 0.010 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 vasp -193.566 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 - 1730.483 -2.934 - - ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 hecc ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 f 100 0.008 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237
3 0.005 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 vasp -196.413 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 - 1730.483 -5.472 - - ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 hecc ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 f 100 0.008 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490
4 0.010 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 vasp -198.094 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 - 1730.483 -6.254 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 - ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 hecc ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 f 100 0.008 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762
5 0.005 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 vasp -198.315 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 - 1730.483 -4.599 - - ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 hecc ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 f 100 0.007 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570
6 0.008 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 vasp -197.510 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 - 1730.483 -5.385 - - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 hecc ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 f 100 0.009 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226
7 0.006 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 vasp -195.280 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 - 1730.483 -4.264 - - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 hecc - ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 f 100 0.009 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090
8 0.007 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 vasp -190.598 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 1730.483 0.020 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 hecc ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 f 100 0.009 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139