ASE database

Displaying rows 1-25 out of 2180
↓ ID ✕ Formula ✕ no_equ_14 ✕ no_equ_8 ✕ no_equ_6 ✕ PBC ✕ atom_E ✕ no_equ_5 ✕ Magnetic moment ✕ no_equ_19 ✕ no_equ_4 ✕ plane_index ✕ ads_E ✕ no_equ_16 ✕ no_equ_9 ✕ Mass ✕ Maximum stress ✕ no_equ_30 ✕ no_equ_11 ✕
1 Cu54Li ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 TTT -0.299 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 0.000 - ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 100 -2.222 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 3438.424 0.009 - ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244
2 BeCu54 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 TTT -0.039 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 -0.000 - ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 100 -2.934 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 3440.496 0.008 - ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313
3 Cu54B ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 TTT -0.349 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 0.000 - ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 100 -5.472 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 3442.294 0.008 - ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989
4 Cu54C ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 TTT -1.248 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 -0.000 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 100 -6.254 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 3443.495 0.008 - ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693
5 Cu54N ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 TTT -3.124 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 -0.000 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 100 -4.599 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 3445.491 0.007 - ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162
6 Cu54O ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 TTT -1.533 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 0.000 - ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 100 -5.385 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 3447.483 0.009 - ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537
7 Cu54F ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 TTT -0.424 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 -0.000 - ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 100 -4.264 - ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 3450.482 0.009 - ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125
8 Cu54Ar ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 TTT -0.025 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 -0.000 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 100 0.020 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 3471.432 0.009 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012