ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ ads_E ✕ no_equ_21 ✕ no_equ_1 ✕ no_equ_13 ✕ no_equ_26 ✕ no_equ_28 ✕ Calculator ✕ no_equ_5 ✕
1 Cu54Li -2.222 - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 - - vasp ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040
2 BeCu54 -2.934 - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 - - vasp ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935
3 Cu54B -5.472 - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 - - vasp ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579
4 Cu54C -6.254 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 - - vasp ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223
5 Cu54N -4.599 - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 - - vasp ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655
6 Cu54O -5.385 - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 - - vasp ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283
7 Cu54F -4.264 - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 - - vasp ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212
8 Cu54Ar 0.020 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 vasp ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014