ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ no_equ_7 ✕ slab_E ✕ Dipole_val ✕ no_equ_21 ✕ no_equ_27 ✕ str_E ✕ no_equ_18 ✕ no_equ_22 ✕ no_equ_24 ✕ no_equ_14 ✕ plane_index ✕ no_equ_23 ✕ no_equ_13 ✕ Volume ✕ ads_site ✕ no_equ_25 ✕ Charge ✕ no_equ_8 ✕ no_equ_11 ✕ no_equ_20 ✕ no_equ_3 ✕ no_equ_31 ✕ atom_E ✕ no_equ_30 ✕ Magnetic moment ✕ ads_E ✕ Age ✕ Maximum force ✕ no_equ_4 ✕ Calculator ✕ no_equ_29 ✕ no_equ_9 ✕ no_equ_16 ✕ no_equ_15 ✕ no_equ_17 ✕
1 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 -190.592 -2.989 - - -193.113 - - - ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 100 - ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 1730.483 f - 0.000 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - -0.299 - 0.000 -2.222 13M 0.009 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 vasp - ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 -
2 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -190.592 -0.069 - - -193.566 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - - ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 100 - ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 1730.483 f - 0.000 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 - -0.039 - -0.000 -2.934 13M 0.010 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 vasp - ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613
3 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 -190.592 0.558 - - -196.413 - - - ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 100 - ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 1730.483 f - 0.000 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - -0.349 - 0.000 -5.472 13M 0.005 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 vasp - ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007
4 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 -190.592 0.431 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 - -198.094 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 - - ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 100 - ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 1730.483 f - 0.000 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 - -1.248 - -0.000 -6.254 13M 0.010 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 vasp - ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025
5 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 -190.592 0.356 - - -198.315 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - - ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 100 - ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 1730.483 f - 0.000 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 - -3.124 - -0.000 -4.599 13M 0.005 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 vasp - ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004
6 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 -190.592 0.473 - - -197.510 - - - ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 100 - ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 1730.483 f - 0.000 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - -1.533 - 0.000 -5.385 13M 0.008 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 vasp - ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 -
7 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 -190.592 0.677 - - -195.280 - - - ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 100 - ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 1730.483 f - 0.000 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - -0.424 - -0.000 -4.264 13M 0.006 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 vasp - ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 -
8 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 -190.592 -0.049 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 -190.598 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 100 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 1730.483 f ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 0.000 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 -0.025 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 -0.000 0.020 13M 0.007 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 vasp ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006