ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Calculator ✕ no_equ_1 ✕ str_E ✕ Energy ✕ no_equ_25 ✕ Username ✕ no_equ_8 ✕ Volume ✕ distance ✕
1 Cu54Li vasp ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 -193.113 -193.113 - hecc ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 1730.483 1.865
2 BeCu54 vasp ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 -193.566 -193.566 - hecc ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 1730.483 1.012
3 Cu54B vasp ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 -196.413 -196.413 - hecc ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 1730.483 0.409
4 Cu54C vasp ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 -198.094 -198.094 - hecc ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 1730.483 0.260
5 Cu54N vasp ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 -198.315 -198.315 - hecc ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 1730.483 0.399
6 Cu54O vasp ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 -197.510 -197.510 - hecc ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 1730.483 0.772
7 Cu54F vasp ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 -195.280 -195.280 - hecc ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 1730.483 1.238
8 Cu54Ar vasp ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 -190.598 -190.598 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 hecc ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 1730.483 3.861