ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ str_E ✕ no_equ_3 ✕ PBC ✕ no_equ_2 ✕ ads_site ✕ Username ✕ Calculator ✕ no_equ_14 ✕ no_equ_22 ✕ distance ✕ no_equ_28 ✕ no_equ_20 ✕ plane_index ✕ Energy ✕ no_equ_24 ✕ Dipole_val ✕
1 Cu54Li -193.113 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 TTT ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 f hecc vasp ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 - 1.865 - - 100 -193.113 - -2.989
2 BeCu54 -193.566 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 TTT ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 f hecc vasp ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 - 1.012 - - 100 -193.566 - -0.069
3 Cu54B -196.413 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 TTT ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 f hecc vasp ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 - 0.409 - - 100 -196.413 - 0.558
4 Cu54C -198.094 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 TTT ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 f hecc vasp ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 - 0.260 - ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 100 -198.094 - 0.431
5 Cu54N -198.315 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 TTT ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 f hecc vasp ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 - 0.399 - - 100 -198.315 - 0.356
6 Cu54O -197.510 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 TTT ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 f hecc vasp ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 - 0.772 - - 100 -197.510 - 0.473
7 Cu54F -195.280 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 TTT ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 f hecc vasp ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - 1.238 - - 100 -195.280 - 0.677
8 Cu54Ar -190.598 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 TTT ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 f hecc vasp ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 3.861 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 100 -190.598 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 -0.049