ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Mass ✕ no_equ_24 ✕ no_equ_1 ✕ no_equ_11 ✕ no_equ_6 ✕ PBC ✕ Charge ✕ no_equ_26 ✕ no_equ_22 ✕ Calculator ✕ no_equ_17 ✕ no_equ_4 ✕
1 Cu54Li 3438.424 - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 TTT 0.000 - - vasp - ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
2 BeCu54 3440.496 - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 TTT 0.000 - - vasp ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616
3 Cu54B 3442.294 - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 TTT 0.000 - - vasp ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662
4 Cu54C 3443.495 - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 TTT 0.000 - - vasp ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
5 Cu54N 3445.491 - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 TTT 0.000 - - vasp ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
6 Cu54O 3447.483 - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 TTT 0.000 - - vasp - ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
7 Cu54F 3450.482 - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 TTT 0.000 - - vasp - ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
8 Cu54Ar 3471.432 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 TTT 0.000 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 vasp ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057