ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_10 ✕ Energy ✕ Age ✕ PBC ✕ plane_index ✕ str_E ✕ no_equ_15 ✕ distance ✕ no_equ_7 ✕ no_equ_11 ✕ no_equ_20 ✕ Calculator ✕ no_equ_16 ✕ Magnetic moment ✕ no_equ_13 ✕ Number of atoms ✕ no_equ_2 ✕ no_equ_9 ✕ no_equ_17 ✕ no_equ_19 ✕ Maximum force ✕ no_equ_5 ✕
1 Cu54Li ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 -193.113 13M TTT 100 -193.113 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 1.865 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - vasp ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 0.000 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 55 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 - - 0.009 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040
2 BeCu54 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 -193.566 13M TTT 100 -193.566 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 1.012 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - vasp ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -0.000 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 55 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 - 0.010 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935
3 Cu54B ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 -196.413 13M TTT 100 -196.413 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 0.409 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - vasp ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 0.000 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 55 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 - 0.005 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579
4 Cu54C ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 -198.094 13M TTT 100 -198.094 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 0.260 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 vasp ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 -0.000 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 55 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 0.010 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223
5 Cu54N ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 -198.315 13M TTT 100 -198.315 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 0.399 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - vasp ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 -0.000 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 55 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 0.005 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655
6 Cu54O ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 -197.510 13M TTT 100 -197.510 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 0.772 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - vasp ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 0.000 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 55 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 - - 0.008 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283
7 Cu54F ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 -195.280 13M TTT 100 -195.280 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 1.238 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - vasp - -0.000 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 55 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 - - 0.006 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212
8 Cu54Ar ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 -190.598 13M TTT 100 -190.598 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 3.861 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 vasp ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -0.000 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 55 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 0.007 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014