ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_10 ✕ no_equ_22 ✕ Charge ✕ PBC ✕ plane_index ✕ no_equ_14 ✕ slab_E ✕ no_equ_11 ✕ no_equ_24 ✕ no_equ_31 ✕ no_equ_23 ✕ no_equ_16 ✕ Volume ✕ no_equ_17 ✕ no_equ_8 ✕
1 Cu54Li ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - 0.000 TTT 100 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 -190.592 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - - - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 1730.483 - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940
2 BeCu54 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - 0.000 TTT 100 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 -190.592 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - - - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 1730.483 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327
3 Cu54B ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - 0.000 TTT 100 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 -190.592 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - - - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 1730.483 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122
4 Cu54C ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - 0.000 TTT 100 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 -190.592 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - - - ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 1730.483 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472
5 Cu54N ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - 0.000 TTT 100 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 -190.592 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - - - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 1730.483 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917
6 Cu54O ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - 0.000 TTT 100 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 -190.592 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - - - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 1730.483 - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973
7 Cu54F ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - 0.000 TTT 100 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 -190.592 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - - - - 1730.483 - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537
8 Cu54Ar ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 0.000 TTT 100 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 -190.592 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 1730.483 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017