ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Volume ✕ atom_E ✕ no_equ_29 ✕ no_equ_7 ✕ Number of atoms ✕ no_equ_4 ✕ no_equ_30 ✕ no_equ_15 ✕
1 Cu54Li 1730.483 -0.299 - ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 55 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066
2 BeCu54 1730.483 -0.039 - ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 55 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774
3 Cu54B 1730.483 -0.349 - ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 55 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180
4 Cu54C 1730.483 -1.248 - ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 55 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 - ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345
5 Cu54N 1730.483 -3.124 - ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 55 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016
6 Cu54O 1730.483 -1.533 - ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 55 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174
7 Cu54F 1730.483 -0.424 - ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 55 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666
8 Cu54Ar 1730.483 -0.025 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 55 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007