ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ ads_E ✕ Energy ✕ atom_E ✕ no_equ_31 ✕ slab_E ✕ no_equ_2 ✕ no_equ_21 ✕ PBC ✕ no_equ_15 ✕ Maximum stress ✕ no_equ_9 ✕ no_equ_3 ✕ no_equ_18 ✕ no_equ_10 ✕
1 Cu54Li -2.222 -193.113 -0.299 - -190.592 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 - TTT ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 0.009 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582
2 BeCu54 -2.934 -193.566 -0.039 - -190.592 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 - TTT ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 0.008 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501
3 Cu54B -5.472 -196.413 -0.349 - -190.592 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 - TTT ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 0.008 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045
4 Cu54C -6.254 -198.094 -1.248 - -190.592 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 TTT ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 0.008 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339
5 Cu54N -4.599 -198.315 -3.124 - -190.592 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 - TTT ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 0.007 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433
6 Cu54O -5.385 -197.510 -1.533 - -190.592 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 - TTT ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 0.009 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945
7 Cu54F -4.264 -195.280 -0.424 - -190.592 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 - TTT ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 0.009 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287
8 Cu54Ar 0.020 -190.598 -0.025 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 -190.592 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 TTT ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 0.009 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014