ASE database

Displaying rows 1-25 out of 594
Formula ✕ no_equ_11 ✕ no_equ_22 ✕ Calculator ✕ Number of atoms ✕ ads_site ✕ no_equ_28 ✕ no_equ_2 ✕ Maximum stress ✕ Energy ✕ no_equ_5 ✕ PBC ✕ atom_E ✕ no_equ_14 ✕ no_equ_7 ✕ Mass ✕ no_equ_13 ✕ no_equ_20 ✕ no_equ_27 ✕ no_equ_1 ✕ no_equ_8 ✕ distance ✕ Magnetic moment ✕ no_equ_23 ✕
Cu54Li ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - vasp 55 f - ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 0.009 -193.113 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 TTT -0.299 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 3438.424 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 - - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 1.865 0.000 -
BeCu54 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - vasp 55 f - ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 0.008 -193.566 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 TTT -0.039 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 3440.496 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 - - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 1.012 -0.000 -
Cu54B ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - vasp 55 f - ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 0.008 -196.413 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 TTT -0.349 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 3442.294 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 - - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 0.409 0.000 -
Cu54C ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - vasp 55 f - ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 0.008 -198.094 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 TTT -1.248 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 3443.495 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 0.260 -0.000 -
Cu54N ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - vasp 55 f - ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 0.007 -198.315 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 TTT -3.124 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 3445.491 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 - - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 0.399 -0.000 -
Cu54O ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - vasp 55 f - ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 0.009 -197.510 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 TTT -1.533 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 3447.483 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 - - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 0.772 0.000 -
Cu54F ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - vasp 55 f - ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 0.009 -195.280 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 TTT -0.424 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 3450.482 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 - - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 1.238 -0.000 -
Cu54Ar ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 vasp 55 f ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 0.009 -190.598 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 TTT -0.025 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 3471.432 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 3.861 -0.000 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005