ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_18 ✕ no_equ_4 ✕ no_equ_7 ✕ no_equ_19 ✕ no_equ_14 ✕ no_equ_15 ✕ Number of atoms ✕ Energy ✕ atom_E ✕ no_equ_17 ✕ no_equ_21 ✕ distance ✕ no_equ_22 ✕ no_equ_29 ✕ Volume ✕ Dipole_val ✕ Maximum stress ✕ Username ✕ Maximum force ✕ Mass ✕
1 Cu54Li - ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 55 -193.113 -0.299 - - 1.865 - - 1730.483 -2.989 0.009 hecc 0.009 3438.424
2 BeCu54 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 - ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 55 -193.566 -0.039 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 - 1.012 - - 1730.483 -0.069 0.008 hecc 0.010 3440.496
3 Cu54B - ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 55 -196.413 -0.349 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 - 0.409 - - 1730.483 0.558 0.008 hecc 0.005 3442.294
4 Cu54C ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 55 -198.094 -1.248 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 0.260 - - 1730.483 0.431 0.008 hecc 0.010 3443.495
5 Cu54N ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 55 -198.315 -3.124 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 - 0.399 - - 1730.483 0.356 0.007 hecc 0.005 3445.491
6 Cu54O - ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 55 -197.510 -1.533 - - 0.772 - - 1730.483 0.473 0.009 hecc 0.008 3447.483
7 Cu54F - ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 55 -195.280 -0.424 - - 1.238 - - 1730.483 0.677 0.009 hecc 0.006 3450.482
8 Cu54Ar ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 55 -190.598 -0.025 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 3.861 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 1730.483 -0.049 0.009 hecc 0.007 3471.432