ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_30 ✕ no_equ_7 ✕ Energy ✕ no_equ_8 ✕ no_equ_22 ✕ no_equ_1 ✕ no_equ_16 ✕ Dipole_val ✕ Mass ✕ Magnetic moment ✕ Maximum stress ✕ no_equ_29 ✕ no_equ_12 ✕ no_equ_24 ✕ Maximum force ✕ no_equ_6 ✕ no_equ_4 ✕ Calculator ✕ no_equ_10 ✕ no_equ_11 ✕ atom_E ✕ no_equ_9 ✕ no_equ_15 ✕
1 Cu54Li - ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 -193.113 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 -2.989 3438.424 0.000 0.009 - ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 - 0.009 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 vasp ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 -0.299 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066
2 BeCu54 - ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -193.566 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -0.069 3440.496 -0.000 0.008 - ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 - 0.010 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 vasp ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 -0.039 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774
3 Cu54B - ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 -196.413 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 0.558 3442.294 0.000 0.008 - ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 - 0.005 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 vasp ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 -0.349 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180
4 Cu54C - ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 -198.094 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 0.431 3443.495 -0.000 0.008 - ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 - 0.010 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 vasp ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 -1.248 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345
5 Cu54N - ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 -198.315 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 0.356 3445.491 -0.000 0.007 - ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 - 0.005 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 vasp ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 -3.124 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016
6 Cu54O - ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 -197.510 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 0.473 3447.483 0.000 0.009 - ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 - 0.008 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 vasp ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 -1.533 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174
7 Cu54F - ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 -195.280 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 - 0.677 3450.482 -0.000 0.009 - ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 - 0.006 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 vasp ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 -0.424 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666
8 Cu54Ar ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 -190.598 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -0.049 3471.432 -0.000 0.009 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 0.007 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 vasp ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 -0.025 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007