# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2015--Kim-K-H-Jeon-J-B-Lee-B-J--Mg-Y # implementation = 2015--Kim-K-H--Mg-Y--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Mg Mg Mg Y Y Y 0.02 2.888691025e+02 1.032115170e+02 1.766456788e+02 0.04 2.768394410e+02 1.005860788e+02 1.710933100e+02 0.06 2.652922638e+02 9.799262859e+01 1.657039226e+02 0.08 2.542087332e+02 9.543280701e+01 1.604729574e+02 0.10 2.435707309e+02 9.290808155e+01 1.553959785e+02 0.12 2.333608312e+02 9.041975718e+01 1.504686695e+02 0.14 2.235622752e+02 8.796898651e+01 1.456868303e+02 0.16 2.141589451e+02 8.555677938e+01 1.410463744e+02 0.18 2.051353410e+02 8.318401203e+01 1.365433258e+02 0.20 1.964765571e+02 8.085143564e+01 1.321738162e+02 0.22 1.881682595e+02 7.855968458e+01 1.279340818e+02 0.24 1.801966648e+02 7.630928409e+01 1.238204612e+02 0.26 1.725485191e+02 7.410065766e+01 1.198293921e+02 0.28 1.652110786e+02 7.193413392e+01 1.159574090e+02 0.30 1.581720895e+02 6.980995324e+01 1.122011407e+02 0.32 1.514197703e+02 6.772827388e+01 1.085573078e+02 0.34 1.449427935e+02 6.568917791e+01 1.050227200e+02 0.36 1.387302689e+02 6.369267671e+01 1.015942743e+02 0.38 1.327717263e+02 6.173871623e+01 9.826895195e+01 0.40 1.270571005e+02 5.982718191e+01 9.504381705e+01 0.42 1.215767152e+02 5.795790338e+01 9.191601379e+01 0.44 1.163212689e+02 5.613065882e+01 8.888276453e+01 0.46 1.112818202e+02 5.434517916e+01 8.594136772e+01 0.48 1.064497744e+02 5.260115192e+01 8.308919588e+01 0.50 1.018168700e+02 5.089822500e+01 8.032369363e+01 0.52 9.737516680e+01 4.923601005e+01 7.764237581e+01 0.54 9.311703270e+01 4.761408580e+01 7.504282555e+01 0.56 8.903513267e+01 4.603200114e+01 7.252269254e+01 0.58 8.512241718e+01 4.448927794e+01 7.007969119e+01 0.60 8.137211134e+01 4.298541387e+01 6.771159895e+01 0.62 7.777770445e+01 4.151988485e+01 6.541625460e+01 0.64 7.433293991e+01 4.009214752e+01 6.319155666e+01 0.66 7.103180550e+01 3.870164143e+01 6.103546173e+01 0.68 6.786852407e+01 3.734779117e+01 5.894598300e+01 0.70 6.483754453e+01 3.603000837e+01 5.692118872e+01 0.72 6.193353320e+01 3.474769345e+01 5.495920071e+01 0.74 5.915136548e+01 3.350023744e+01 5.305819293e+01 0.76 5.648611785e+01 3.228702354e+01 5.121639009e+01 0.78 5.393306014e+01 3.110742864e+01 4.943206632e+01 0.80 5.148764814e+01 2.996082468e+01 4.770354377e+01 0.82 4.914551640e+01 2.884658000e+01 4.602919139e+01 0.84 4.690247144e+01 2.776406055e+01 4.440742362e+01 0.86 4.475448504e+01 2.671263096e+01 4.283669922e+01 0.88 4.269768798e+01 2.569165565e+01 4.131552001e+01 0.90 4.072836382e+01 2.470049976e+01 3.984242978e+01 0.92 3.884294308e+01 2.373853005e+01 3.841601308e+01 0.94 3.703799754e+01 2.280511573e+01 3.703489420e+01 0.96 3.531023479e+01 2.189962921e+01 3.569773603e+01 0.98 3.365649301e+01 2.102144683e+01 3.440323906e+01 1.00 3.207373587e+01 2.016994945e+01 3.315014033e+01 1.02 3.055904771e+01 1.934452308e+01 3.193721245e+01 1.04 2.910962888e+01 1.854455942e+01 3.076326266e+01 1.06 2.772279122e+01 1.776945631e+01 2.962713184e+01 1.08 2.639595374e+01 1.701861820e+01 2.852769365e+01 1.10 2.512663849e+01 1.629145655e+01 2.746385358e+01 1.12 2.391246652e+01 1.558739018e+01 2.643454814e+01 1.14 2.275115406e+01 1.490584561e+01 2.543874399e+01 1.16 2.164050881e+01 1.424625733e+01 2.447543709e+01 1.18 2.057842639e+01 1.360806805e+01 2.354365197e+01 1.20 1.956288692e+01 1.299072897e+01 2.264244087e+01 1.22 1.859195168e+01 1.239369991e+01 2.177088303e+01 1.24 1.766376004e+01 1.181644951e+01 2.092808394e+01 1.26 1.677652630e+01 1.125845538e+01 2.011317462e+01 1.28 1.592853687e+01 1.071920421e+01 1.932531092e+01 1.30 1.511814735e+01 1.019819186e+01 1.856367283e+01 1.32 1.434377993e+01 9.694923423e+00 1.782746381e+01 1.34 1.360392068e+01 9.208913329e+00 1.711591019e+01 1.36 1.289711712e+01 8.739685332e+00 1.642826045e+01 1.38 1.222197578e+01 8.286772560e+00 1.576378471e+01 1.40 1.157715988e+01 7.849717509e+00 1.512177404e+01 1.42 1.096138711e+01 7.428072045e+00 1.450153992e+01 1.44 1.037342751e+01 7.021397373e+00 1.390241367e+01 1.46 9.812101350e+00 6.629264010e+00 1.332374586e+01 1.48 9.276277210e+00 6.251251739e+00 1.276490580e+01 1.50 8.764870036e+00 5.886949553e+00 1.222528096e+01 1.52 8.276839322e+00 5.535955589e+00 1.170427648e+01 1.54 7.811187344e+00 5.197877057e+00 1.120131461e+01 1.56 7.366957462e+00 4.872330161e+00 1.071583424e+01 1.58 6.943232491e+00 4.558940002e+00 1.024729031e+01 1.60 6.539133130e+00 4.257340491e+00 9.795153350e+00 1.62 6.153816453e+00 3.967174244e+00 9.358908935e+00 1.64 5.786474457e+00 3.688092476e+00 8.938057143e+00 1.66 5.436332667e+00 3.419754888e+00 8.532112009e+00 1.68 5.102648786e+00 3.161829551e+00 8.140600950e+00 1.70 4.784711409e+00 2.913992789e+00 7.763064161e+00 1.72 4.481838775e+00 2.675929052e+00 7.399053967e+00 1.74 4.193377568e+00 2.447330788e+00 7.048134133e+00 1.76 3.918701771e+00 2.227898317e+00 6.709879103e+00 1.78 3.657211552e+00 2.017339699e+00 6.383873162e+00 1.80 3.408332201e+00 1.815370594e+00 6.069709507e+00 1.82 3.171513104e+00 1.621714133e+00 5.766989201e+00 1.84 2.946226756e+00 1.436100775e+00 5.475319985e+00 1.86 2.731967813e+00 1.258268169e+00 5.194314933e+00 1.88 2.528252177e+00 1.087961014e+00 4.923590917e+00 1.90 2.334616120e+00 9.249309138e-01 4.662766842e+00 1.92 2.150615444e+00 7.689362380e-01 4.411461635e+00 1.94 1.975824663e+00 6.197419727e-01 4.169291937e+00 1.96 1.809836231e+00 4.771195774e-01 3.935869471e+00 1.98 1.652259793e+00 3.408468365e-01 3.710798038e+00 2.00 1.502721463e+00 2.107077116e-01 3.493670125e+00 2.02 1.360863140e+00 8.649219090e-02 3.284063077e+00 2.04 1.226341846e+00 -3.200386188e-02 3.081534831e+00 2.06 1.098829092e+00 -1.449788613e-01 2.885619197e+00 2.08 9.780102733e-01 -2.526256553e-01 2.695820722e+00 2.10 8.635840853e-01 -3.551316834e-01 2.511609190e+00 2.12 7.552619704e-01 -4.526791369e-01 2.332413873e+00 2.14 6.527675849e-01 -5.454451222e-01 2.157617729e+00 2.16 5.558362906e-01 -6.336018280e-01 1.986551829e+00 2.18 4.642146682e-01 -7.173166956e-01 1.818490431e+00 2.20 3.776600529e-01 -7.967525940e-01 1.652647325e+00 2.22 2.959400908e-01 -8.720679988e-01 1.488174235e+00 2.24 2.188323141e-01 -9.434171770e-01 1.324162405e+00 2.26 1.461237364e-01 -1.010950376e+00 1.159648748e+00 2.28 7.761046545e-02 -1.074814020e+00 9.936283195e-01 2.30 1.309733294e-02 -1.135150910e+00 8.250751770e-01 2.32 -4.760245929e-02 -1.192100429e+00 6.529739065e-01 2.34 -1.046676781e-01 -1.245798761e+00 4.763640840e-01 2.36 -1.582693832e-01 -1.296379100e+00 2.943994912e-01 2.38 -2.085712385e-01 -1.343971878e+00 1.064227552e-01 2.40 -2.557298102e-01 -1.388704993e+00 -8.794605166e-02 2.42 -2.998948531e-01 -1.430704029e+00 -2.887116827e-01 2.44 -3.412095870e-01 -1.470092490e+00 -4.954062959e-01 2.46 -3.798109610e-01 -1.506992020e+00 -7.070071501e-01 2.48 -4.158299099e-01 -1.541522616e+00 -9.218891255e-01 2.50 -4.493916001e-01 -1.573802833e+00 -1.137834089e+00 2.52 -4.806156680e-01 -1.603949954e+00 -1.352116150e+00 2.54 -5.096164495e-01 -1.632080147e+00 -1.561671391e+00 2.56 -5.365032020e-01 -1.658308559e+00 -1.763342649e+00 2.58 -5.613803190e-01 -1.682749373e+00 -1.954168055e+00 2.60 -5.843475374e-01 -1.705515773e+00 -2.131663850e+00 2.62 -6.055001373e-01 -1.726719828e+00 -2.294046176e+00 2.64 -6.249291357e-01 -1.746472251e+00 -2.440348179e+00 2.66 -6.427214728e-01 -1.764882015e+00 -2.570415363e+00 2.68 -6.589601915e-01 -1.782055805e+00 -2.684793524e+00 2.70 -6.737246107e-01 -1.798097265e+00 -2.784547645e+00 2.72 -6.870904911e-01 -1.813106023e+00 -2.871058566e+00 2.74 -6.991301956e-01 -1.827176481e+00 -2.945837504e+00 2.76 -7.099128419e-01 -1.840396352e+00 -3.010382627e+00 2.78 -7.195044491e-01 -1.852844960e+00 -3.066085097e+00 2.80 -7.279680782e-01 -1.864591344e+00 -3.114179676e+00 2.82 -7.353639656e-01 -1.875692242e+00 -3.155728868e+00 2.84 -7.417496505e-01 -1.886190050e+00 -3.191628610e+00 2.86 -7.471800967e-01 -1.896110953e+00 -3.222625427e+00 2.88 -7.517078074e-01 -1.905463396e+00 -3.249337989e+00 2.90 -7.553829354e-01 -1.914237176e+00 -3.272278748e+00 2.92 -7.582533868e-01 -1.922403374e+00 -3.291873485e+00 2.94 -7.603649197e-01 -1.929915390e+00 -3.308477912e+00 2.96 -7.617612379e-01 -1.936711216e+00 -3.322391290e+00 2.98 -7.624840790e-01 -1.942716993e+00 -3.333867349e+00 3.00 -7.625732990e-01 -1.947851727e+00 -3.343122964e+00 3.02 -7.620669515e-01 -1.952032843e+00 -3.350345014e+00 3.04 -7.610013632e-01 -1.955182097e+00 -3.355695807e+00 3.06 -7.594112057e-01 -1.957231265e+00 -3.359317393e+00 3.08 -7.573295631e-01 -1.958126986e+00 -3.361335010e+00 3.10 -7.547879972e-01 -1.957834279e+00 -3.361859851e+00 3.12 -7.518166083e-01 -1.956338396e+00 -3.360991310e+00 3.14 -7.484440943e-01 -1.953644943e+00 -3.358818806e+00 3.16 -7.446978065e-01 -1.949778461e+00 -3.355423282e+00 3.18 -7.406038028e-01 -1.944779805e+00 -3.350878437e+00 3.20 -7.361868994e-01 -1.938702793e+00 -3.345251745e+00 3.22 -7.314707189e-01 -1.931610588e+00 -3.338605305e+00 3.24 -7.264777381e-01 -1.923572206e+00 -3.330996543e+00 3.26 -7.212293328e-01 -1.914659426e+00 -3.322478808e+00 3.28 -7.157458216e-01 -1.904944267e+00 -3.313101865e+00 3.30 -7.100465074e-01 -1.894497067e+00 -3.302912310e+00 3.32 -7.041497179e-01 -1.883385138e+00 -3.291953928e+00 3.34 -6.980728449e-01 -1.871671917e+00 -3.280267985e+00 3.36 -6.918323818e-01 -1.859416516e+00 -3.267893486e+00 3.38 -6.854439601e-01 -1.846673557e+00 -3.254867387e+00 3.40 -6.789223844e-01 -1.833493228e+00 -3.241224781e+00 3.42 -6.722816670e-01 -1.819921461e+00 -3.226999060e+00 3.44 -6.655350607e-01 -1.806000195e+00 -3.212222044e+00 3.46 -6.586950905e-01 -1.791767682e+00 -3.196924106e+00 3.48 -6.517735853e-01 -1.777258795e+00 -3.181134273e+00 3.50 -6.447817070e-01 -1.762505344e+00 -3.164880314e+00 3.52 -6.377299805e-01 -1.747536365e+00 -3.148188823e+00 3.54 -6.306283208e-01 -1.732378394e+00 -3.131085286e+00 3.56 -6.234860610e-01 -1.717055718e+00 -3.113594145e+00 3.58 -6.163119781e-01 -1.701590597e+00 -3.095738852e+00 3.60 -6.091143188e-01 -1.686003471e+00 -3.077541924e+00 3.62 -6.019008235e-01 -1.670313134e+00 -3.059024981e+00 3.64 -5.946787505e-01 -1.654536900e+00 -3.040208793e+00 3.66 -5.874548987e-01 -1.638690744e+00 -3.021113318e+00 3.68 -5.802356295e-01 -1.622789427e+00 -3.001757732e+00 3.70 -5.730268882e-01 -1.606846611e+00 -2.982160467e+00 3.72 -5.658342243e-01 -1.590874957e+00 -2.962339238e+00 3.74 -5.586628114e-01 -1.574886213e+00 -2.942311072e+00 3.76 -5.515174658e-01 -1.558891293e+00 -2.922092333e+00 3.78 -5.444026649e-01 -1.542900350e+00 -2.901698749e+00 3.80 -5.373225645e-01 -1.526922832e+00 -2.881145433e+00 3.82 -5.302810154e-01 -1.510967545e+00 -2.860446909e+00 3.84 -5.232815799e-01 -1.495042697e+00 -2.839617128e+00 3.86 -5.163275464e-01 -1.479155945e+00 -2.818669492e+00 3.88 -5.094219447e-01 -1.463314436e+00 -2.797616874e+00 3.90 -5.025675596e-01 -1.447524841e+00 -2.776471631e+00 3.92 -4.957669445e-01 -1.431793389e+00 -2.755245627e+00 3.94 -4.890224342e-01 -1.416125898e+00 -2.733950249e+00 3.96 -4.823361570e-01 -1.400527798e+00 -2.712596422e+00 3.98 -4.757100464e-01 -1.385004158e+00 -2.691194625e+00 4.00 -4.691458520e-01 -1.369559709e+00 -2.669754906e+00 4.02 -4.626451504e-01 -1.354198863e+00 -2.648286898e+00 4.04 -4.562093547e-01 -1.338925730e+00 -2.626799831e+00 4.06 -4.498397247e-01 -1.323744140e+00 -2.605302549e+00 4.08 -4.435373752e-01 -1.308657655e+00 -2.583803517e+00 4.10 -4.373032853e-01 -1.293669585e+00 -2.562310841e+00 4.12 -4.311383061e-01 -1.278783001e+00 -2.540832277e+00 4.14 -4.250431687e-01 -1.264000749e+00 -2.519375240e+00 4.16 -4.190184914e-01 -1.249325462e+00 -2.497946820e+00 4.18 -4.130647868e-01 -1.234759569e+00 -2.476553793e+00 4.20 -4.071824683e-01 -1.220305308e+00 -2.455202627e+00 4.22 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