ASE database

Displaying rows 1-25 out of 31
↓ ID ✕ Formula ✕ Calculator ✕ no_equ_3 ✕ no_equ_23 ✕ no_equ_8 ✕ Volume ✕ no_equ_10 ✕ no_equ_20 ✕
1 Cu54Li vasp ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 1730.483 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 -
2 BeCu54 vasp ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 - ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 1730.483 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 -
3 Cu54B vasp ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 1730.483 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 -
4 Cu54C vasp ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 - ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 1730.483 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
5 Cu54N vasp ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 - ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 1730.483 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 -
6 Cu54O vasp ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 1730.483 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 -
7 Cu54F vasp ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 1730.483 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 -
8 Cu54Ar vasp ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 1730.483 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