ASE database

Displaying rows 1-25 out of 2180
↓ ID ✕ Formula ✕ PBC ✕ no_equ_10 ✕ no_equ_29 ✕ no_equ_31 ✕ no_equ_15 ✕ slab_E ✕ no_equ_2 ✕ Maximum stress ✕ Mass ✕ ads_E ✕ no_equ_4 ✕ atom_E ✕ no_equ_25 ✕ no_equ_7 ✕ no_equ_30 ✕ no_equ_13 ✕ ads_site ✕ no_equ_27 ✕ no_equ_16 ✕ no_equ_5 ✕ distance ✕ Maximum force ✕ no_equ_8 ✕
1 Cu54Li TTT ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 -190.592 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 0.009 3438.424 -2.222 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 -0.299 - ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 f - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 1.865 0.009 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940
2 BeCu54 TTT ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 -190.592 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 0.008 3440.496 -2.934 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 -0.039 - ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 - ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 f - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 1.012 0.010 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327
3 Cu54B TTT ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 -190.592 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 0.008 3442.294 -5.472 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 -0.349 - ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 f - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 0.409 0.005 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122
4 Cu54C TTT ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - - ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 -190.592 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 0.008 3443.495 -6.254 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 -1.248 - ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 - ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 f - ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 0.260 0.010 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472
5 Cu54N TTT ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 -190.592 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 0.007 3445.491 -4.599 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 -3.124 - ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 - ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 f - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 0.399 0.005 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917
6 Cu54O TTT ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 -190.592 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 0.009 3447.483 -5.385 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 -1.533 - ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 f - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 0.772 0.008 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973
7 Cu54F TTT ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 -190.592 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 0.009 3450.482 -4.264 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 -0.424 - ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 f - - ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 1.238 0.006 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537
8 Cu54Ar TTT ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 -190.592 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 0.009 3471.432 0.020 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 -0.025 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 f ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 3.861 0.007 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017