ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_4 ✕ no_equ_9 ✕ no_equ_14 ✕ Volume ✕ Energy ✕ no_equ_3 ✕ Charge ✕ no_equ_13 ✕ no_equ_15 ✕ no_equ_16 ✕ Dipole_val ✕ no_equ_18 ✕ no_equ_7 ✕ no_equ_21 ✕ atom_E ✕
1 Cu54Li ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 1730.483 -193.113 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 0.000 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 -2.989 - ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - -0.299
2 BeCu54 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 1730.483 -193.566 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 0.000 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -0.069 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 - -0.039
3 Cu54B ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 1730.483 -196.413 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 0.000 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 0.558 - ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - -0.349
4 Cu54C ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 1730.483 -198.094 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 0.000 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 0.431 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 -1.248
5 Cu54N ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 1730.483 -198.315 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 0.000 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 0.356 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 - -3.124
6 Cu54O ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 1730.483 -197.510 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 0.000 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 0.473 - ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - -1.533
7 Cu54F ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 1730.483 -195.280 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 0.000 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 - 0.677 - ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - -0.424
8 Cu54Ar ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 1730.483 -190.598 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 0.000 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -0.049 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 -0.025