ASE database

Displaying rows 1-25 out of 2180
Formula ✕ Mass ✕ no_equ_31 ✕ Volume ✕ no_equ_28 ✕ Number of atoms ✕ str_E ✕ Charge ✕ no_equ_13 ✕ no_equ_19 ✕ no_equ_14 ✕ no_equ_17 ✕ Magnetic moment ✕ no_equ_7 ✕ no_equ_10 ✕ no_equ_24 ✕ no_equ_15 ✕ Username ✕ no_equ_22 ✕ ads_E ✕ no_equ_27 ✕ Maximum stress ✕ no_equ_1 ✕ no_equ_23 ✕
Cu54Li 3438.424 - 1730.483 - 55 -193.113 0.000 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 - ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 - 0.000 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 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 hecc - -2.222 - 0.009 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 -
BeCu54 3440.496 - 1730.483 - 55 -193.566 0.000 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 - ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 -0.000 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 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 hecc - -2.934 - 0.008 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 -
Cu54B 3442.294 - 1730.483 - 55 -196.413 0.000 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 - ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 0.000 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 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 hecc - -5.472 - 0.008 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 -
Cu54C 3443.495 - 1730.483 - 55 -198.094 0.000 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 -0.000 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 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 hecc - -6.254 - 0.008 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 -
Cu54N 3445.491 - 1730.483 - 55 -198.315 0.000 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 -0.000 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 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 hecc - -4.599 - 0.007 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 -
Cu54O 3447.483 - 1730.483 - 55 -197.510 0.000 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 - ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 - 0.000 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 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 hecc - -5.385 - 0.009 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 -
Cu54F 3450.482 - 1730.483 - 55 -195.280 0.000 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 - ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - -0.000 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 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 hecc - -4.264 - 0.009 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 -
Cu54Ar 3471.432 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 1730.483 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 55 -190.598 0.000 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 -0.000 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 hecc ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 0.020 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 0.009 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005