ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_5 ✕ no_equ_15 ✕ PBC ✕ Magnetic moment ✕ no_equ_28 ✕ no_equ_17 ✕ no_equ_3 ✕ no_equ_4 ✕ no_equ_29 ✕ Calculator ✕ no_equ_31 ✕ no_equ_24 ✕ Charge ✕ Maximum force ✕ no_equ_22 ✕ no_equ_14 ✕ atom_E ✕ no_equ_7 ✕ no_equ_27 ✕ Volume ✕ no_equ_2 ✕ no_equ_19 ✕ no_equ_21 ✕ plane_index ✕ no_equ_11 ✕ no_equ_26 ✕ no_equ_25 ✕ Energy ✕ Mass ✕ no_equ_6 ✕ no_equ_10 ✕ no_equ_23 ✕ Maximum stress ✕
1 Cu54Li ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 TTT 0.000 - - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 - vasp - - 0.000 0.009 - ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 -0.299 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - 1730.483 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 - - 100 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - - -193.113 3438.424 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - 0.009
2 BeCu54 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 TTT -0.000 - ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 - vasp - - 0.000 0.010 - ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 -0.039 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 - 1730.483 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 - - 100 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - - -193.566 3440.496 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - 0.008
3 Cu54B ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 TTT 0.000 - ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 - vasp - - 0.000 0.005 - ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 -0.349 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - 1730.483 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 - - 100 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - - -196.413 3442.294 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - 0.008
4 Cu54C ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 TTT -0.000 - ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 - vasp - - 0.000 0.010 - ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 -1.248 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 - 1730.483 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 100 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - - -198.094 3443.495 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - 0.008
5 Cu54N ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 TTT -0.000 - ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 - vasp - - 0.000 0.005 - ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 -3.124 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 - 1730.483 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 - 100 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - - -198.315 3445.491 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - 0.007
6 Cu54O ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 TTT 0.000 - - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 - vasp - - 0.000 0.008 - ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 -1.533 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - 1730.483 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 - - 100 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - - -197.510 3447.483 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - 0.009
7 Cu54F ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 TTT -0.000 - - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 - vasp - - 0.000 0.006 - ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 -0.424 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - 1730.483 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 - - 100 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - - -195.280 3450.482 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - 0.009
8 Cu54Ar ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 TTT -0.000 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 vasp ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 0.000 0.007 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 -0.025 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 1730.483 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 100 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 -190.598 3471.432 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 0.009