ASE database

Displaying rows 1-25 out of 2180
Formula ✕ no_equ_17 ✕ Energy ✕ no_equ_26 ✕ PBC ✕ no_equ_7 ✕ atom_E ✕ no_equ_2 ✕ no_equ_11 ✕ no_equ_18 ✕ no_equ_23 ✕ str_E ✕ Maximum stress ✕ Number of atoms ✕ no_equ_12 ✕ no_equ_19 ✕ no_equ_13 ✕ Volume ✕ no_equ_10 ✕ Charge ✕ ads_site ✕ distance ✕ no_equ_3 ✕ no_equ_5 ✕
Cu54Li - -193.113 - TTT ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 -0.299 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - - -193.113 0.009 55 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 - ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 1730.483 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 0.000 f 1.865 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040
BeCu54 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 -193.566 - TTT ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -0.039 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - -193.566 0.008 55 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 - ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 1730.483 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 0.000 f 1.012 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935
Cu54B ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 -196.413 - TTT ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 -0.349 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - - -196.413 0.008 55 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 - ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 1730.483 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 0.000 f 0.409 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579
Cu54C ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 -198.094 - TTT ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 -1.248 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 - -198.094 0.008 55 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 1730.483 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 0.000 f 0.260 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223
Cu54N ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 -198.315 - TTT ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 -3.124 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - -198.315 0.007 55 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 1730.483 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 0.000 f 0.399 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655
Cu54O - -197.510 - TTT ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 -1.533 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - - -197.510 0.009 55 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 - ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 1730.483 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 0.000 f 0.772 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283
Cu54F - -195.280 - TTT ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 -0.424 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - - -195.280 0.009 55 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 - ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 1730.483 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 0.000 f 1.238 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212
Cu54Ar ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 -190.598 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 TTT ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 -0.025 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 -190.598 0.009 55 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 1730.483 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 0.000 f 3.861 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014