ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_29 ✕ no_equ_3 ✕ no_equ_19 ✕ no_equ_22 ✕ no_equ_18 ✕ no_equ_6 ✕ no_equ_8 ✕ no_equ_15 ✕ no_equ_23 ✕ no_equ_5 ✕ no_equ_1 ✕ plane_index ✕ no_equ_26 ✕ Volume ✕ Mass ✕ ads_site ✕ Charge ✕ no_equ_9 ✕ no_equ_4 ✕ no_equ_10 ✕
1 Cu54Li - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - - - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 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 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 100 - 1730.483 3438.424 f 0.000 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582
2 BeCu54 - 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:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 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 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 100 - 1730.483 3440.496 f 0.000 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501
3 Cu54B - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - - - ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 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 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 100 - 1730.483 3442.294 f 0.000 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045
4 Cu54C - ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 - ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 - ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 100 - 1730.483 3443.495 f 0.000 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339
5 Cu54N - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 - ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 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 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 100 - 1730.483 3445.491 f 0.000 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433
6 Cu54O - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - - - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 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 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 100 - 1730.483 3447.483 f 0.000 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945
7 Cu54F - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - - - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 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 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 100 - 1730.483 3450.482 f 0.000 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287
8 Cu54Ar ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 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:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 100 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 1730.483 3471.432 f 0.000 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014