ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ str_E ✕ no_equ_29 ✕ no_equ_12 ✕ no_equ_15 ✕ no_equ_7 ✕ no_equ_21 ✕ no_equ_17 ✕ Calculator ✕ no_equ_16 ✕ Number of atoms ✕ PBC ✕
1 Cu54Li -193.113 - ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - - vasp ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 55 TTT
2 BeCu54 -193.566 - ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 - ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 vasp ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 55 TTT
3 Cu54B -196.413 - ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 vasp ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 55 TTT
4 Cu54C -198.094 - ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 vasp ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 55 TTT
5 Cu54N -198.315 - ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 - ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 vasp ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 55 TTT
6 Cu54O -197.510 - ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - - vasp ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 55 TTT
7 Cu54F -195.280 - ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - - vasp - 55 TTT
8 Cu54Ar -190.598 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 vasp ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 55 TTT