ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Maximum stress ✕ Maximum force ✕ Charge ✕ no_equ_18 ✕ str_E ✕ no_equ_20 ✕ no_equ_29 ✕ no_equ_15 ✕ no_equ_19 ✕ no_equ_12 ✕ no_equ_1 ✕ no_equ_27 ✕ Username ✕ Calculator ✕ Age ✕ no_equ_5 ✕ atom_E ✕
1 Cu54Li 0.009 0.009 0.000 - -193.113 - - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 - ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 - hecc vasp 13M ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 -0.299
2 BeCu54 0.008 0.010 0.000 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 -193.566 - - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 - ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 - hecc vasp 13M ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 -0.039
3 Cu54B 0.008 0.005 0.000 - -196.413 - - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 - ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 - hecc vasp 13M ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 -0.349
4 Cu54C 0.008 0.010 0.000 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 -198.094 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 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 - hecc vasp 13M ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 -1.248
5 Cu54N 0.007 0.005 0.000 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 -198.315 - - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 - hecc vasp 13M ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 -3.124
6 Cu54O 0.009 0.008 0.000 - -197.510 - - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 - ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 - hecc vasp 13M ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 -1.533
7 Cu54F 0.009 0.006 0.000 - -195.280 - - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 - ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 - hecc vasp 13M ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 -0.424
8 Cu54Ar 0.009 0.007 0.000 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 -190.598 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 hecc vasp 13M ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 -0.025