ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Energy ✕ no_equ_30 ✕ no_equ_16 ✕ no_equ_3 ✕ Magnetic moment ✕ no_equ_5 ✕ Volume ✕ no_equ_24 ✕ Calculator ✕
1 Cu54Li -193.113 - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 0.000 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 1730.483 - vasp
2 BeCu54 -193.566 - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 -0.000 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 1730.483 - vasp
3 Cu54B -196.413 - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 0.000 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 1730.483 - vasp
4 Cu54C -198.094 - ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 -0.000 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 1730.483 - vasp
5 Cu54N -198.315 - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 -0.000 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 1730.483 - vasp
6 Cu54O -197.510 - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 0.000 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 1730.483 - vasp
7 Cu54F -195.280 - - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 -0.000 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 1730.483 - vasp
8 Cu54Ar -190.598 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 -0.000 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 1730.483 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 vasp