ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Dipole_val ✕ no_equ_24 ✕ no_equ_7 ✕ Volume ✕ no_equ_16 ✕ no_equ_25 ✕ no_equ_23 ✕ no_equ_10 ✕ Mass ✕ Charge ✕ no_equ_17 ✕ no_equ_4 ✕ Number of atoms ✕ no_equ_26 ✕ no_equ_6 ✕ no_equ_5 ✕ no_equ_2 ✕ no_equ_13 ✕
1 Cu54Li -2.989 - ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 1730.483 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 3438.424 0.000 - ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 55 - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126
2 BeCu54 -0.069 - ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 1730.483 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 - - ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 3440.496 0.000 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 55 - ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465
3 Cu54B 0.558 - ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 1730.483 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - - ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 3442.294 0.000 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 55 - ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236
4 Cu54C 0.431 - ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 1730.483 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 - - ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 3443.495 0.000 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 55 - ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632
5 Cu54N 0.356 - ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 1730.483 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 - - ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 3445.491 0.000 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 55 - ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042
6 Cu54O 0.473 - ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 1730.483 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 3447.483 0.000 - ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 55 - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321
7 Cu54F 0.677 - ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 1730.483 - - - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 3450.482 0.000 - ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 55 - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801
8 Cu54Ar -0.049 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 1730.483 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 3471.432 0.000 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 55 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009