ASE database

Displaying rows 1-25 out of 31
↓ ID ✕ str_E ✕ no_equ_3 ✕ no_equ_13 ✕ Charge ✕ Maximum stress ✕ no_equ_8 ✕ no_equ_16 ✕ no_equ_9 ✕ no_equ_20 ✕ no_equ_27 ✕ no_equ_15 ✕ ads_site ✕ no_equ_4 ✕ Calculator ✕ plane_index ✕ Dipole_val ✕ distance ✕ no_equ_29 ✕ no_equ_5 ✕ no_equ_24 ✕ no_equ_1 ✕
1 -193.113 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 0.000 0.009 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 - - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 f ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 vasp 100 -2.989 1.865 - ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046
2 -193.566 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 0.000 0.008 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 - - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 f ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 vasp 100 -0.069 1.012 - ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046
3 -196.413 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 0.000 0.008 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 - - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 f ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 vasp 100 0.558 0.409 - ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781
4 -198.094 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 0.000 0.008 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 - ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 f ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 vasp 100 0.431 0.260 - ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493
5 -198.315 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 0.000 0.007 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 - - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 f ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 vasp 100 0.356 0.399 - ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448
6 -197.510 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 0.000 0.009 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 - - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 f ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 vasp 100 0.473 0.772 - ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372
7 -195.280 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 0.000 0.009 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - 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 f ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 vasp 100 0.677 1.238 - ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084
8 -190.598 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 0.000 0.009 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 f ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 vasp 100 -0.049 3.861 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500