ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ PBC ✕ Age ✕ Dipole_val ✕ no_equ_31 ✕ no_equ_3 ✕ no_equ_29 ✕ no_equ_24 ✕ no_equ_7 ✕ str_E ✕ no_equ_19 ✕ no_equ_11 ✕ no_equ_26 ✕ no_equ_21 ✕ no_equ_9 ✕ Maximum force ✕ Username ✕ no_equ_14 ✕ no_equ_20 ✕ no_equ_15 ✕
1 Cu54Li TTT 13M -2.989 - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - - ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 -193.113 - ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - - ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 0.009 hecc 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
2 BeCu54 TTT 13M -0.069 - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 - - ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -193.566 - ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - - ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 0.010 hecc 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
3 Cu54B TTT 13M 0.558 - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - - ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 -196.413 - ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - - ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 0.005 hecc 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
4 Cu54C TTT 13M 0.431 - ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 - - ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 -198.094 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 0.010 hecc ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345
5 Cu54N TTT 13M 0.356 - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 - - ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 -198.315 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - - ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 0.005 hecc 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
6 Cu54O TTT 13M 0.473 - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - - ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 -197.510 - ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - - ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 0.008 hecc 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
7 Cu54F TTT 13M 0.677 - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - - ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 -195.280 - ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - - ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 0.006 hecc 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
8 Cu54Ar TTT 13M -0.049 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 -190.598 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 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:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 0.007 hecc ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007