ASE database

ID Formula str_E no_equ_28 PBC no_equ_5 ads_E
1 Cu54Li -193.113 - TTT ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 -2.222
2 BeCu54 -193.566 - TTT ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 -2.934
3 Cu54B -196.413 - TTT ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 -5.472
4 Cu54C -198.094 - TTT ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 -6.254
5 Cu54N -198.315 - TTT ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 -4.599
6 Cu54O -197.510 - TTT ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 -5.385
7 Cu54F -195.280 - TTT ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 -4.264
8 Cu54Ar -190.598 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 TTT ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 0.020