ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Maximum force ✕ no_equ_21 ✕ no_equ_23 ✕ Charge ✕ no_equ_16 ✕ Username ✕ Maximum stress ✕ Calculator ✕ no_equ_22 ✕ Number of atoms ✕ ads_E ✕ no_equ_6 ✕ no_equ_1 ✕ slab_E ✕ Energy ✕ Dipole_val ✕
1 Cu54Li 0.009 - - 0.000 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 hecc 0.009 vasp - 55 -2.222 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 -190.592 -193.113 -2.989
2 BeCu54 0.010 - - 0.000 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 hecc 0.008 vasp - 55 -2.934 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 -190.592 -193.566 -0.069
3 Cu54B 0.005 - - 0.000 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 hecc 0.008 vasp - 55 -5.472 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 -190.592 -196.413 0.558
4 Cu54C 0.010 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 - 0.000 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 hecc 0.008 vasp - 55 -6.254 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 -190.592 -198.094 0.431
5 Cu54N 0.005 - - 0.000 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 hecc 0.007 vasp - 55 -4.599 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 -190.592 -198.315 0.356
6 Cu54O 0.008 - - 0.000 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 hecc 0.009 vasp - 55 -5.385 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 -190.592 -197.510 0.473
7 Cu54F 0.006 - - 0.000 - hecc 0.009 vasp - 55 -4.264 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 -190.592 -195.280 0.677
8 Cu54Ar 0.007 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 0.000 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 hecc 0.009 vasp ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 55 0.020 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 -190.592 -190.598 -0.049