ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Calculator ✕ no_equ_4 ✕ Maximum stress ✕ no_equ_21 ✕ ads_site ✕ no_equ_2 ✕ no_equ_17 ✕ no_equ_10 ✕
1 Cu54Li vasp ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 0.009 - f ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582
2 BeCu54 vasp ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 0.008 - f ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501
3 Cu54B vasp ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 0.008 - f ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045
4 Cu54C vasp ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 0.008 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 f ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339
5 Cu54N vasp ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 0.007 - f ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433
6 Cu54O vasp ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 0.009 - f ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945
7 Cu54F vasp ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 0.009 - f ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287
8 Cu54Ar vasp ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 0.009 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 f ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014