ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Number of atoms ✕ no_equ_10 ✕ no_equ_20 ✕ no_equ_4 ✕ no_equ_26 ✕ no_equ_24 ✕ Energy ✕ Dipole_val ✕ no_equ_5 ✕ Username ✕ Mass ✕ Calculator ✕
1 Cu54Li 55 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 - - -193.113 -2.989 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 hecc 3438.424 vasp
2 BeCu54 55 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 - - -193.566 -0.069 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 hecc 3440.496 vasp
3 Cu54B 55 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 - - -196.413 0.558 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 hecc 3442.294 vasp
4 Cu54C 55 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 - - -198.094 0.431 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 hecc 3443.495 vasp
5 Cu54N 55 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 - - -198.315 0.356 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 hecc 3445.491 vasp
6 Cu54O 55 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 - - -197.510 0.473 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 hecc 3447.483 vasp
7 Cu54F 55 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 - - -195.280 0.677 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 hecc 3450.482 vasp
8 Cu54Ar 55 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 -190.598 -0.049 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 hecc 3471.432 vasp