ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_19 ✕ no_equ_29 ✕ no_equ_6 ✕ Magnetic moment ✕ Maximum stress ✕ Maximum force ✕ Calculator ✕ no_equ_28 ✕ PBC ✕ Charge ✕ no_equ_24 ✕ no_equ_5 ✕ no_equ_1 ✕ Username ✕ no_equ_21 ✕ Energy ✕
1 Cu54Li - - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 0.000 0.009 0.009 vasp - TTT 0.000 - ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 hecc - -193.113
2 BeCu54 - - ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 -0.000 0.008 0.010 vasp - TTT 0.000 - ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 hecc - -193.566
3 Cu54B - - ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 0.000 0.008 0.005 vasp - TTT 0.000 - ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 hecc - -196.413
4 Cu54C ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 - ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 -0.000 0.008 0.010 vasp - TTT 0.000 - ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 hecc ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 -198.094
5 Cu54N ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 - ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 -0.000 0.007 0.005 vasp - TTT 0.000 - ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 hecc - -198.315
6 Cu54O - - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 0.000 0.009 0.008 vasp - TTT 0.000 - ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 hecc - -197.510
7 Cu54F - - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 -0.000 0.009 0.006 vasp - TTT 0.000 - ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 hecc - -195.280
8 Cu54Ar ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 -0.000 0.009 0.007 vasp ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 TTT 0.000 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 hecc ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 -190.598