ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Energy ✕ no_equ_19 ✕ distance ✕ no_equ_4 ✕ no_equ_1 ✕ no_equ_21 ✕ no_equ_13 ✕ Volume ✕ Maximum force ✕ no_equ_17 ✕ no_equ_29 ✕ no_equ_31 ✕
1 Cu54Li -193.113 - 1.865 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 - ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 1730.483 0.009 - - -
2 BeCu54 -193.566 - 1.012 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 - ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 1730.483 0.010 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 - -
3 Cu54B -196.413 - 0.409 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 - ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 1730.483 0.005 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 - -
4 Cu54C -198.094 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 0.260 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 1730.483 0.010 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 - -
5 Cu54N -198.315 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 0.399 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 - ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 1730.483 0.005 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 - -
6 Cu54O -197.510 - 0.772 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 - ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 1730.483 0.008 - - -
7 Cu54F -195.280 - 1.238 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 - ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 1730.483 0.006 - - -
8 Cu54Ar -190.598 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 3.861 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 1730.483 0.007 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 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