ASE database

Displaying rows 1-25 out of 594
Formula ✕ Magnetic moment ✕ Username ✕ PBC ✕ no_equ_4 ✕ ads_E ✕ no_equ_24 ✕ no_equ_7 ✕ no_equ_18 ✕ no_equ_13 ✕ Energy ✕
Cu54Li 0.000 hecc TTT ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 -2.222 - ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 -193.113
BeCu54 -0.000 hecc TTT ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 -2.934 - ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 -193.566
Cu54B 0.000 hecc TTT ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 -5.472 - ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 -196.413
Cu54C -0.000 hecc TTT ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 -6.254 - ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 -198.094
Cu54N -0.000 hecc TTT ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 -4.599 - ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 -198.315
Cu54O 0.000 hecc TTT ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 -5.385 - ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 -197.510
Cu54F -0.000 hecc TTT ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 -4.264 - ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 -195.280
Cu54Ar -0.000 hecc TTT ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 0.020 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 -190.598