ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ no_equ_10 ✕ no_equ_20 ✕ no_equ_4 ✕ no_equ_26 ✕ no_equ_24 ✕ Energy ✕ Dipole_val ✕ no_equ_5 ✕ Username ✕ Mass ✕ Calculator ✕ ads_E ✕ no_equ_13 ✕ Age ✕ Maximum force ✕ no_equ_22 ✕ Maximum stress ✕ atom_E ✕ no_equ_17 ✕ no_equ_31 ✕ distance ✕ PBC ✕ no_equ_8 ✕ no_equ_9 ✕
1 Cu54Li ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 - - -193.113 -2.989 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 hecc 3438.424 vasp -2.222 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 13M 0.009 - 0.009 -0.299 - - 1.865 TTT ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744
2 BeCu54 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 - - -193.566 -0.069 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 hecc 3440.496 vasp -2.934 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 13M 0.010 - 0.008 -0.039 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 - 1.012 TTT ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653
3 Cu54B ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 - - -196.413 0.558 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 hecc 3442.294 vasp -5.472 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 13M 0.005 - 0.008 -0.349 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 - 0.409 TTT ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278
4 Cu54C ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 - - -198.094 0.431 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 hecc 3443.495 vasp -6.254 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 13M 0.010 - 0.008 -1.248 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 - 0.260 TTT ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037
5 Cu54N ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 - - -198.315 0.356 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 hecc 3445.491 vasp -4.599 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 13M 0.005 - 0.007 -3.124 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 - 0.399 TTT ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933
6 Cu54O ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 - - -197.510 0.473 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 hecc 3447.483 vasp -5.385 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 13M 0.008 - 0.009 -1.533 - - 0.772 TTT ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842
7 Cu54F ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 - - -195.280 0.677 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 hecc 3450.482 vasp -4.264 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 13M 0.006 - 0.009 -0.424 - - 1.238 TTT 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
8 Cu54Ar ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 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 -190.598 -0.049 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 hecc 3471.432 vasp 0.020 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 13M 0.007 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 0.009 -0.025 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 3.861 TTT ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016