ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_29 ✕ no_equ_5 ✕ Magnetic moment ✕ PBC ✕ Number of atoms ✕ no_equ_28 ✕ plane_index ✕ ads_E ✕ Volume ✕ no_equ_16 ✕ no_equ_30 ✕ no_equ_1 ✕ no_equ_6 ✕ no_equ_26 ✕ Dipole_val ✕ no_equ_18 ✕ no_equ_31 ✕ Username ✕ no_equ_15 ✕ no_equ_13 ✕ Age ✕ no_equ_3 ✕ no_equ_20 ✕ Calculator ✕ no_equ_8 ✕ atom_E ✕ no_equ_21 ✕ Charge ✕ no_equ_2 ✕ no_equ_17 ✕ no_equ_12 ✕ no_equ_23 ✕ no_equ_19 ✕ no_equ_24 ✕ Maximum stress ✕
1 Cu54Li - ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 0.000 TTT 55 - 100 -2.222 1730.483 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 - -2.989 - - hecc ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 13M ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - vasp ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 -0.299 - 0.000 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 - ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 - - - 0.009
2 BeCu54 - ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 -0.000 TTT 55 - 100 -2.934 1730.483 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 - -0.069 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - hecc ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 13M ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 - vasp ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 -0.039 - 0.000 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 - - - 0.008
3 Cu54B - ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 0.000 TTT 55 - 100 -5.472 1730.483 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 - 0.558 - - hecc ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 13M ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - vasp ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 -0.349 - 0.000 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 - - - 0.008
4 Cu54C - ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 -0.000 TTT 55 - 100 -6.254 1730.483 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 - 0.431 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 - hecc ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 13M ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 vasp ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 -1.248 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 0.000 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 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 - 0.008
5 Cu54N - ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 -0.000 TTT 55 - 100 -4.599 1730.483 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 - 0.356 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - hecc ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 13M ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 - vasp ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 -3.124 - 0.000 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 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 - 0.007
6 Cu54O - ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 0.000 TTT 55 - 100 -5.385 1730.483 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 - 0.473 - - hecc ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 13M ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - vasp ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 -1.533 - 0.000 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 - ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 - - - 0.009
7 Cu54F - ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 -0.000 TTT 55 - 100 -4.264 1730.483 - - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 - 0.677 - - hecc ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 13M ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - vasp ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 -0.424 - 0.000 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 - ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 - - - 0.009
8 Cu54Ar ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 -0.000 TTT 55 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 100 0.020 1730.483 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 -0.049 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 hecc ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 13M ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 vasp ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 -0.025 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 0.000 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 0.009