ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Charge ✕ Maximum stress ✕ ads_E ✕ no_equ_27 ✕ no_equ_25 ✕ no_equ_15 ✕ no_equ_23 ✕ no_equ_21 ✕ no_equ_5 ✕ Calculator ✕ no_equ_26 ✕ no_equ_6 ✕ no_equ_9 ✕ Age ✕
1 Cu54Li 0.000 0.009 -2.222 - - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 - - 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 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 13M
2 BeCu54 0.000 0.008 -2.934 - - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 - - 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 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 13M
3 Cu54B 0.000 0.008 -5.472 - - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 - - 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 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 13M
4 Cu54C 0.000 0.008 -6.254 - - ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 - ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 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 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 13M
5 Cu54N 0.000 0.007 -4.599 - - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 - - 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 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 13M
6 Cu54O 0.000 0.009 -5.385 - - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 - - 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 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 13M
7 Cu54F 0.000 0.009 -4.264 - - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 - - 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 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 13M
8 Cu54Ar 0.000 0.009 0.020 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 vasp ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 13M