ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Username ✕ plane_index ✕ no_equ_7 ✕ Dipole_val ✕ Maximum force ✕ no_equ_28 ✕ no_equ_14 ✕ PBC ✕ no_equ_24 ✕ Charge ✕ Energy ✕ no_equ_26 ✕ Maximum stress ✕ no_equ_1 ✕ distance ✕ no_equ_5 ✕ no_equ_13 ✕ no_equ_27 ✕ no_equ_2 ✕ Age ✕ no_equ_25 ✕ no_equ_31 ✕ ads_site ✕ str_E ✕ no_equ_9 ✕
1 Cu54Li hecc 100 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 -2.989 0.009 - ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 TTT - 0.000 -193.113 - 0.009 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 1.865 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 - ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 13M - - f -193.113 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744
2 BeCu54 hecc 100 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -0.069 0.010 - ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 TTT - 0.000 -193.566 - 0.008 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 1.012 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 - ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 13M - - f -193.566 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653
3 Cu54B hecc 100 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 0.558 0.005 - ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 TTT - 0.000 -196.413 - 0.008 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 0.409 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 - ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 13M - - f -196.413 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278
4 Cu54C hecc 100 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 0.431 0.010 - ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 TTT - 0.000 -198.094 - 0.008 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 0.260 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 - ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 13M - - f -198.094 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037
5 Cu54N hecc 100 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 0.356 0.005 - ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 TTT - 0.000 -198.315 - 0.007 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 0.399 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 - ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 13M - - f -198.315 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933
6 Cu54O hecc 100 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 0.473 0.008 - ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 TTT - 0.000 -197.510 - 0.009 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 0.772 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 - ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 13M - - f -197.510 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842
7 Cu54F hecc 100 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 0.677 0.006 - ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 TTT - 0.000 -195.280 - 0.009 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 1.238 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 - ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 13M - - f -195.280 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006
8 Cu54Ar hecc 100 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 -0.049 0.007 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 TTT ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 0.000 -190.598 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 0.009 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 3.861 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 13M ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 f -190.598 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016