ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_22 ✕ no_equ_29 ✕ no_equ_21 ✕ no_equ_26 ✕ no_equ_25 ✕ Charge ✕ no_equ_16 ✕ no_equ_12 ✕ Maximum stress ✕ Number of atoms ✕ no_equ_28 ✕ Dipole_val ✕ PBC ✕ Mass ✕ no_equ_18 ✕ no_equ_20 ✕ no_equ_15 ✕ ads_E ✕ slab_E ✕ ads_site ✕ no_equ_1 ✕
1 Cu54Li - - - - - 0.000 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 0.009 55 - -2.989 TTT 3438.424 - - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 -2.222 -190.592 f ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046
2 BeCu54 - - - - - 0.000 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 0.008 55 - -0.069 TTT 3440.496 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 -2.934 -190.592 f ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046
3 Cu54B - - - - - 0.000 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 0.008 55 - 0.558 TTT 3442.294 - - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 -5.472 -190.592 f ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781
4 Cu54C - - ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 - - 0.000 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 0.008 55 - 0.431 TTT 3443.495 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 -6.254 -190.592 f ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493
5 Cu54N - - - - - 0.000 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 0.007 55 - 0.356 TTT 3445.491 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 -4.599 -190.592 f ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448
6 Cu54O - - - - - 0.000 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 0.009 55 - 0.473 TTT 3447.483 - - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 -5.385 -190.592 f ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372
7 Cu54F - - - - - 0.000 - ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 0.009 55 - 0.677 TTT 3450.482 - - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 -4.264 -190.592 f ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084
8 Cu54Ar ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 0.000 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 0.009 55 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 -0.049 TTT 3471.432 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 0.020 -190.592 f ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500