ASE database

Displaying rows 1-25 out of 594
Formula ✕ atom_E ✕ Calculator ✕ Volume ✕ no_equ_24 ✕ no_equ_6 ✕ no_equ_7 ✕ no_equ_17 ✕ PBC ✕ no_equ_20 ✕
Cu54Li -0.299 vasp 1730.483 - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - TTT -
BeCu54 -0.039 vasp 1730.483 - ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 TTT -
Cu54B -0.349 vasp 1730.483 - ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 TTT -
Cu54C -1.248 vasp 1730.483 - ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 TTT ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715
Cu54N -3.124 vasp 1730.483 - ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 TTT -
Cu54O -1.533 vasp 1730.483 - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - TTT -
Cu54F -0.424 vasp 1730.483 - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - TTT -
Cu54Ar -0.025 vasp 1730.483 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 TTT ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005