ASE database

Displaying rows 1-25 out of 31
↓ ID ✕ Calculator ✕ no_equ_3 ✕ no_equ_23 ✕ no_equ_8 ✕ Volume ✕ no_equ_10 ✕ no_equ_20 ✕ no_equ_14 ✕ no_equ_29 ✕ Maximum stress ✕ no_equ_18 ✕ no_equ_30 ✕ no_equ_21 ✕ plane_index ✕ no_equ_26 ✕ no_equ_7 ✕ Magnetic moment ✕ no_equ_5 ✕ no_equ_4 ✕ no_equ_16 ✕
1 vasp ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 1730.483 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 - 0.009 - - - 100 - ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 0.000 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058
2 vasp ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 - ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 1730.483 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 - 0.008 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - - 100 - ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -0.000 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696
3 vasp ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 1730.483 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 - 0.008 - - - 100 - ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 0.000 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007
4 vasp ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 - ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 1730.483 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 - 0.008 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 - ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 100 - ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 -0.000 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513
5 vasp ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 - ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 1730.483 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 - 0.007 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - - 100 - ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 -0.000 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007
6 vasp ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 1730.483 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 - 0.009 - - - 100 - ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 0.000 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168
7 vasp ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 1730.483 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - 0.009 - - - 100 - ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 -0.000 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 -
8 vasp ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 1730.483 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 0.009 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 100 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 -0.000 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006