ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_24 ✕ no_equ_16 ✕ Energy ✕ no_equ_29 ✕ no_equ_10 ✕ Number of atoms ✕ Maximum force ✕ no_equ_5 ✕ Calculator ✕ no_equ_6 ✕ distance ✕ no_equ_8 ✕ atom_E ✕ no_equ_25 ✕ Mass ✕ str_E ✕ no_equ_27 ✕ no_equ_18 ✕ no_equ_30 ✕ no_equ_3 ✕ Charge ✕ no_equ_4 ✕ no_equ_26 ✕ no_equ_21 ✕ no_equ_15 ✕
1 Cu54Li - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 -193.113 - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 55 0.009 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 1.865 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 -0.299 - 3438.424 -193.113 - - - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 0.000 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 - - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066
2 BeCu54 - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -193.566 - ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 55 0.010 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 1.012 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 -0.039 - 3440.496 -193.566 - ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 0.000 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 - - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774
3 Cu54B - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 -196.413 - ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 55 0.005 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 0.409 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 -0.349 - 3442.294 -196.413 - - - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 0.000 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 - - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180
4 Cu54C - ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 -198.094 - ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 55 0.010 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 0.260 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 -1.248 - 3443.495 -198.094 - ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 - ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 0.000 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 - ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345
5 Cu54N - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 -198.315 - ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 55 0.005 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 0.399 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 -3.124 - 3445.491 -198.315 - ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 0.000 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 - - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016
6 Cu54O - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 -197.510 - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 55 0.008 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 0.772 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 -1.533 - 3447.483 -197.510 - - - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 0.000 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 - - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174
7 Cu54F - - -195.280 - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 55 0.006 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 1.238 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 -0.424 - 3450.482 -195.280 - - - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 0.000 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 - - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666
8 Cu54Ar ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -190.598 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 55 0.007 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 vasp ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 3.861 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 -0.025 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 3471.432 -190.598 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 0.000 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007