ASE database

Displaying rows 1-8 out of 8
Formula ✕ no_equ_2 ✕ PBC ✕ no_equ_26 ✕ no_equ_31 ✕ no_equ_23 ✕ Maximum stress ✕ no_equ_16 ✕ Energy ✕ atom_E ✕ no_equ_15 ✕ Age ✕ no_equ_5 ✕ Charge ✕ no_equ_14 ✕ Number of atoms ✕ ads_site ✕ Magnetic moment ✕ Calculator ✕ no_equ_7 ✕ no_equ_21 ✕
Cu54Li ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 TTT - - - 0.009 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 -193.113 -0.299 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 13M ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 0.000 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 55 f 0.000 vasp ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 -
BeCu54 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 TTT - - - 0.008 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -193.566 -0.039 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 13M ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 0.000 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 55 f -0.000 vasp ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -
Cu54B ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 TTT - - - 0.008 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 -196.413 -0.349 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 13M ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 0.000 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 55 f 0.000 vasp ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 -
Cu54C ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 TTT - - - 0.008 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 -198.094 -1.248 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 13M ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 0.000 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 55 f -0.000 vasp ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928
Cu54N ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 TTT - - - 0.007 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 -198.315 -3.124 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 13M ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 0.000 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 55 f -0.000 vasp ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 -
Cu54O ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 TTT - - - 0.009 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 -197.510 -1.533 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 13M ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 0.000 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 55 f 0.000 vasp ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 -
Cu54F ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 TTT - - - 0.009 - -195.280 -0.424 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 13M ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 0.000 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 55 f -0.000 vasp ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 -
Cu54Ar ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 TTT ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 0.009 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -190.598 -0.025 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 13M ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 0.000 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 55 f -0.000 vasp ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005