ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_23 ✕ no_equ_26 ✕ Calculator ✕ no_equ_12 ✕ Magnetic moment ✕ Age ✕ no_equ_8 ✕ Energy ✕ no_equ_6 ✕ no_equ_19 ✕ Maximum force ✕ no_equ_15 ✕ no_equ_24 ✕ no_equ_20 ✕ no_equ_30 ✕ Number of atoms ✕ no_equ_17 ✕ str_E ✕
1 Cu54Li - - vasp ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 0.000 13M ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 -193.113 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 - 0.009 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 - - - 55 - -193.113
2 BeCu54 - - vasp ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 -0.000 13M ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 -193.566 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 - 0.010 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 - - - 55 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 -193.566
3 Cu54B - - vasp ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 0.000 13M ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 -196.413 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 - 0.005 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 - - - 55 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 -196.413
4 Cu54C - - vasp ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 -0.000 13M ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 -198.094 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 0.010 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 - ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 - 55 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 -198.094
5 Cu54N - - vasp ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 -0.000 13M ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 -198.315 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 0.005 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 - - - 55 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 -198.315
6 Cu54O - - vasp ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 0.000 13M ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 -197.510 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 - 0.008 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 - - - 55 - -197.510
7 Cu54F - - vasp ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 -0.000 13M ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 -195.280 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 - 0.006 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 - - - 55 - -195.280
8 Cu54Ar ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 vasp ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 -0.000 13M ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 -190.598 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 0.007 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 55 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 -190.598