ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ plane_index ✕ no_equ_24 ✕ no_equ_16 ✕ Energy ✕ no_equ_29 ✕ no_equ_10 ✕ Number of atoms ✕ Maximum force ✕ no_equ_5 ✕ Calculator ✕ no_equ_6 ✕
1 Cu54Li 100 - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 -193.113 - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 55 0.009 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 vasp ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776
2 BeCu54 100 - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -193.566 - ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 55 0.010 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 vasp ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506
3 Cu54B 100 - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 -196.413 - ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 55 0.005 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 vasp ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361
4 Cu54C 100 - ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 -198.094 - ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 55 0.010 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 vasp ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915
5 Cu54N 100 - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 -198.315 - ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 55 0.005 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 vasp ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404
6 Cu54O 100 - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 -197.510 - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 55 0.008 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 vasp ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883
7 Cu54F 100 - - -195.280 - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 55 0.006 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 vasp ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859
8 Cu54Ar 100 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -190.598 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 55 0.007 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 vasp ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007