ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Number of atoms ✕ no_equ_14 ✕ no_equ_19 ✕ Calculator ✕ no_equ_25 ✕ no_equ_16 ✕ no_equ_13 ✕ no_equ_5 ✕ atom_E ✕ str_E ✕ no_equ_2 ✕
1 Cu54Li 55 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 - vasp - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 -0.299 -193.113 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567
2 BeCu54 55 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 - vasp - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 -0.039 -193.566 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415
3 Cu54B 55 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 - vasp - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 -0.349 -196.413 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180
4 Cu54C 55 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 vasp - ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 -1.248 -198.094 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067
5 Cu54N 55 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 vasp - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 -3.124 -198.315 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156
6 Cu54O 55 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 - vasp - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 -1.533 -197.510 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909
7 Cu54F 55 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - vasp - - ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 -0.424 -195.280 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637
8 Cu54Ar 55 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 vasp ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 -0.025 -190.598 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278