ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ str_E ✕ no_equ_5 ✕ no_equ_7 ✕ no_equ_30 ✕ Volume ✕ no_equ_8 ✕ Calculator ✕ no_equ_20 ✕ no_equ_25 ✕ atom_E ✕ no_equ_17 ✕ Charge ✕ no_equ_19 ✕ ads_E ✕ no_equ_27 ✕ no_equ_11 ✕
1 Cu54Li -193.113 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - 1730.483 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 vasp - - -0.299 - 0.000 - -2.222 - ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244
2 BeCu54 -193.566 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 - 1730.483 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 vasp - - -0.039 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 0.000 - -2.934 - ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313
3 Cu54B -196.413 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - 1730.483 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 vasp - - -0.349 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 0.000 - -5.472 - ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989
4 Cu54C -198.094 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 - 1730.483 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 vasp ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 - -1.248 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 0.000 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 -6.254 - ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693
5 Cu54N -198.315 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 - 1730.483 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 vasp - - -3.124 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 0.000 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 -4.599 - ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162
6 Cu54O -197.510 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - 1730.483 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 vasp - - -1.533 - 0.000 - -5.385 - ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537
7 Cu54F -195.280 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - 1730.483 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 vasp - - -0.424 - 0.000 - -4.264 - ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125
8 Cu54Ar -190.598 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 1730.483 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 vasp ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 -0.025 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 0.000 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 0.020 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012