ASE database

Displaying rows 1-25 out of 594
ID ✕ Formula ✕ Username ✕ no_equ_25 ✕ no_equ_17 ✕ no_equ_4 ✕ no_equ_15 ✕ slab_E ✕ no_equ_13 ✕ Maximum stress ✕ no_equ_3 ✕ Calculator ✕
8 Cu54Ar hecc ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 -190.592 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 0.009 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 vasp
7 Cu54F hecc - - ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 -190.592 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 0.009 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 vasp
6 Cu54O hecc - - ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 -190.592 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 0.009 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 vasp
5 Cu54N hecc - ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 -190.592 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 0.007 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 vasp
4 Cu54C hecc - ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 -190.592 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 0.008 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 vasp
3 Cu54B hecc - ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 -190.592 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 0.008 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 vasp
2 BeCu54 hecc - ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 -190.592 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 0.008 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 vasp
1 Cu54Li hecc - - ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 -190.592 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 0.009 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 vasp