ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Energy ✕ no_equ_30 ✕ no_equ_16 ✕ no_equ_3 ✕ Magnetic moment ✕ no_equ_5 ✕ Volume ✕ no_equ_24 ✕ Calculator ✕ no_equ_7 ✕ Charge ✕ Maximum force ✕ no_equ_27 ✕ no_equ_2 ✕
1 Cu54Li -193.113 - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 0.000 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 1730.483 - vasp ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 0.000 0.009 - ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567
2 BeCu54 -193.566 - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 -0.000 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 1730.483 - vasp ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 0.000 0.010 - ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415
3 Cu54B -196.413 - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 0.000 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 1730.483 - vasp ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 0.000 0.005 - ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180
4 Cu54C -198.094 - ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 -0.000 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 1730.483 - vasp ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 0.000 0.010 - ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067
5 Cu54N -198.315 - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 -0.000 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 1730.483 - vasp ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 0.000 0.005 - ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156
6 Cu54O -197.510 - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 0.000 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 1730.483 - vasp ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 0.000 0.008 - ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909
7 Cu54F -195.280 - - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 -0.000 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 1730.483 - vasp ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 0.000 0.006 - ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637
8 Cu54Ar -190.598 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 -0.000 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 1730.483 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 vasp ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 0.000 0.007 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278