ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Maximum stress ✕ no_equ_22 ✕ Charge ✕ no_equ_16 ✕ plane_index ✕ Number of atoms ✕ Energy ✕ no_equ_19 ✕ Calculator ✕ no_equ_26 ✕ slab_E ✕ distance ✕ no_equ_20 ✕
1 Cu54Li 0.009 - 0.000 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 100 55 -193.113 - vasp - -190.592 1.865 -
2 BeCu54 0.008 - 0.000 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 100 55 -193.566 - vasp - -190.592 1.012 -
3 Cu54B 0.008 - 0.000 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 100 55 -196.413 - vasp - -190.592 0.409 -
4 Cu54C 0.008 - 0.000 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 100 55 -198.094 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 vasp - -190.592 0.260 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715
5 Cu54N 0.007 - 0.000 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 100 55 -198.315 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 vasp - -190.592 0.399 -
6 Cu54O 0.009 - 0.000 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 100 55 -197.510 - vasp - -190.592 0.772 -
7 Cu54F 0.009 - 0.000 - 100 55 -195.280 - vasp - -190.592 1.238 -
8 Cu54Ar 0.009 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 0.000 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 100 55 -190.598 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 vasp ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 -190.592 3.861 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005