# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--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 Ca Ca Ca Mg Ca Zn Mg Mg Mg Zn Zn Zn 0.02 3.875105303e+02 1.626474190e+02 9.992114652e+02 2.888691025e+02 -4.608206244e+03 7.261375760e+03 0.04 3.732756232e+02 1.588800925e+02 9.489753397e+02 2.768394410e+02 -4.256062407e+03 6.756845430e+03 0.06 3.595425347e+02 1.551158563e+02 9.011868696e+02 2.652922638e+02 -3.929748565e+03 6.286690848e+03 0.08 3.462941174e+02 1.513617149e+02 8.557297963e+02 2.542087332e+02 -3.627432894e+03 5.848610312e+03 0.10 3.335137947e+02 1.476240651e+02 8.124932625e+02 2.435707309e+02 -3.347409883e+03 5.440453824e+03 0.12 3.211855427e+02 1.439087341e+02 7.713715658e+02 2.333608312e+02 -3.088091831e+03 5.060213234e+03 0.14 3.092938716e+02 1.402210171e+02 7.322639242e+02 2.235622752e+02 -2.848000899e+03 4.706013013e+03 0.16 2.978238088e+02 1.365657119e+02 6.950742511e+02 2.141589451e+02 -2.625761693e+03 4.376101627e+03 0.18 2.867608816e+02 1.329471513e+02 6.597109413e+02 2.051353410e+02 -2.420094331e+03 4.068843450e+03 0.20 2.760911013e+02 1.293692345e+02 6.260866658e+02 1.964765571e+02 -2.229807981e+03 3.782711215e+03 0.22 2.658009470e+02 1.258354558e+02 5.941181764e+02 1.881682595e+02 -2.053794809e+03 3.516278936e+03 0.24 2.558773506e+02 1.223489322e+02 5.637261188e+02 1.801966648e+02 -1.891024351e+03 3.268215290e+03 0.26 2.463076818e+02 1.189124292e+02 5.348348542e+02 1.725485191e+02 -1.740538238e+03 3.037277434e+03 0.28 2.370797338e+02 1.155283850e+02 5.073722888e+02 1.652110786e+02 -1.601445287e+03 2.822305204e+03 0.30 2.281817096e+02 1.121989336e+02 4.812697111e+02 1.581720895e+02 -1.472916915e+03 2.622215708e+03 0.32 2.196022081e+02 1.089259261e+02 4.564616367e+02 1.514197703e+02 -1.354182856e+03 2.435998248e+03 0.34 2.113302119e+02 1.057109509e+02 4.328856594e+02 1.449427935e+02 -1.244527166e+03 2.262709591e+03 0.36 2.033550738e+02 1.025553531e+02 4.104823102e+02 1.387302689e+02 -1.143284500e+03 2.101469529e+03 0.38 1.956665053e+02 9.946025211e+01 3.891949213e+02 1.327717263e+02 -1.049836631e+03 1.951456737e+03 0.40 1.882545647e+02 9.642655849e+01 3.689694975e+02 1.270571005e+02 -9.636092066e+02 1.811904893e+03 0.42 1.811096453e+02 9.345498981e+01 3.497545924e+02 1.215767152e+02 -8.840687256e+02 1.682099058e+03 0.44 1.742224648e+02 9.054608546e+01 3.315011909e+02 1.163212689e+02 -8.107197143e+02 1.561372280e+03 0.46 1.675840544e+02 8.770022059e+01 3.141625969e+02 1.112818202e+02 -7.431020948e+02 1.449102430e+03 0.48 1.611857488e+02 8.491761915e+01 2.976943256e+02 1.064497744e+02 -6.807887310e+02 1.344709236e+03 0.50 1.550191754e+02 8.219836613e+01 2.820540015e+02 1.018168700e+02 -6.233831408e+02 1.247651513e+03 0.52 1.490762457e+02 7.954241909e+01 2.672012601e+02 9.737516680e+01 -5.705173627e+02 1.157424576e+03 0.54 1.433491450e+02 7.694961887e+01 2.530976550e+02 9.311703270e+01 -5.218499673e+02 1.073557815e+03 0.56 1.378303238e+02 7.441969965e+01 2.397065685e+02 8.903513267e+01 -4.770642036e+02 9.956124372e+02 0.58 1.325124891e+02 7.195229846e+01 2.269931269e+02 8.512241718e+01 -4.358662725e+02 9.231793505e+02 0.60 1.273885955e+02 6.954696390e+01 2.149241189e+02 8.137211134e+01 -3.979837162e+02 8.558771868e+02 0.62 1.224518375e+02 6.720316444e+01 2.034679184e+02 7.777770445e+01 -3.631639194e+02 7.933504562e+02 0.64 1.176956410e+02 6.492029614e+01 1.925944105e+02 7.433293991e+01 -3.311727114e+02 7.352678211e+02 0.66 1.131136561e+02 6.269768979e+01 1.822749211e+02 7.103180550e+01 -3.017930652e+02 6.813204845e+02 0.68 1.086997495e+02 6.053461767e+01 1.724821491e+02 6.786852407e+01 -2.748238847e+02 6.312206826e+02 0.70 1.044479972e+02 5.843029979e+01 1.631901028e+02 6.483754453e+01 -2.500788765e+02 5.847002783e+02 0.72 1.003526776e+02 5.638390971e+01 1.543740383e+02 6.193353320e+01 -2.273854981e+02 5.415094465e+02 0.74 9.640826465e+01 5.439458002e+01 1.460104007e+02 5.915136548e+01 -2.065839794e+02 5.014154455e+02 0.76 9.260942171e+01 5.246140736e+01 1.380767690e+02 5.648611785e+01 -1.875264118e+02 4.642014705e+02 0.78 8.895099480e+01 5.058345709e+01 1.305518021e+02 5.393306014e+01 -1.700759001e+02 4.296655824e+02 0.80 8.542800673e+01 4.875976772e+01 1.234151887e+02 5.148764814e+01 -1.541057731e+02 3.976197069e+02 0.82 8.203565116e+01 4.698935491e+01 1.166475981e+02 4.914551640e+01 -1.394988495e+02 3.678887006e+02 0.84 7.876928686e+01 4.527121524e+01 1.102306348e+02 4.690247144e+01 -1.261467541e+02 3.403094786e+02 0.86 7.562443224e+01 4.360432969e+01 1.041467937e+02 4.475448504e+01 -1.139492830e+02 3.147302000e+02 0.88 7.259675996e+01 4.198766683e+01 9.837941851e+01 4.269768798e+01 -1.028138116e+02 2.910095075e+02 0.90 6.968209181e+01 4.042018581e+01 9.291266130e+01 4.072836382e+01 -9.265474519e+01 2.690158175e+02 0.92 6.687639365e+01 3.890083909e+01 8.773144450e+01 3.884294308e+01 -8.339300748e+01 2.486266573e+02 0.94 6.417577062e+01 3.742857496e+01 8.282142429e+01 3.703799754e+01 -7.495556547e+01 2.297280470e+02 0.96 6.157646248e+01 3.600233985e+01 7.816895579e+01 3.531023479e+01 -6.727498751e+01 2.122139217e+02 0.98 5.907483902e+01 3.462108048e+01 7.376105992e+01 3.365649301e+01 -6.028903265e+01 1.959855934e+02 1.00 5.666739576e+01 3.328374579e+01 6.958539171e+01 3.207373587e+01 -5.394026905e+01 1.809512477e+02 1.02 5.435074967e+01 3.198928874e+01 6.563021016e+01 3.055904771e+01 -4.817571948e+01 1.670254751e+02 1.04 5.212163509e+01 3.073666791e+01 6.188434944e+01 2.910962888e+01 -4.294653189e+01 1.541288334e+02 1.06 4.997689979e+01 2.952484900e+01 5.833719148e+01 2.772279122e+01 -3.820767357e+01 1.421874389e+02 1.08 4.791350111e+01 2.835280618e+01 5.497863978e+01 2.639595374e+01 -3.391764706e+01 1.311325862e+02 1.10 4.592850230e+01 2.721952330e+01 5.179909453e+01 2.512663849e+01 -3.003822642e+01 1.209003925e+02 1.12 4.401906891e+01 2.612399496e+01 4.878942878e+01 2.391246652e+01 -2.653421239e+01 1.114314664e+02 1.14 4.218246533e+01 2.506522755e+01 4.594096579e+01 2.275115406e+01 -2.337320518e+01 1.026705988e+02 1.16 4.041605147e+01 2.404224008e+01 4.324545747e+01 2.164050881e+01 -2.052539360e+01 9.456647493e+01 1.18 3.871727947e+01 2.305406499e+01 4.069506376e+01 2.057842639e+01 -1.796335942e+01 8.707140529e+01 1.20 3.708369064e+01 2.209974883e+01 3.828233300e+01 1.956288692e+01 -1.566189597e+01 8.014107552e+01 1.22 3.551291238e+01 2.117835290e+01 3.600018323e+01 1.859195168e+01 -1.359783982e+01 7.373431263e+01 1.24 3.400265528e+01 2.028895375e+01 3.384188440e+01 1.766376004e+01 -1.174991476e+01 6.781286738e+01 1.26 3.255071029e+01 1.943064363e+01 3.180104132e+01 1.677652630e+01 -1.009858719e+01 6.234121129e+01 1.28 3.115494595e+01 1.860253093e+01 2.987157753e+01 1.592853687e+01 -8.625932034e+00 5.728634757e+01 1.30 2.981330582e+01 1.780374048e+01 2.804771987e+01 1.511814735e+01 -7.315508570e+00 5.261763484e+01 1.32 2.852380584e+01 1.703341380e+01 2.632398375e+01 1.434377993e+01 -6.152245342e+00 4.830662294e+01 1.34 2.728453191e+01 1.629070936e+01 2.469515916e+01 1.360392068e+01 -5.122333601e+00 4.432689986e+01 1.36 2.609363748e+01 1.557480274e+01 2.315629736e+01 1.289711712e+01 -4.213128625e+00 4.065394921e+01 1.38 2.494934126e+01 1.488488671e+01 2.170269814e+01 1.222197578e+01 -3.413058374e+00 3.726501744e+01 1.40 2.384992496e+01 1.422017137e+01 2.032989773e+01 1.157715988e+01 -2.711538943e+00 3.413899011e+01 1.42 2.279373115e+01 1.357988415e+01 1.903365726e+01 1.096138711e+01 -2.098896341e+00 3.125627672e+01 1.44 2.177916117e+01 1.296326985e+01 1.780995178e+01 1.037342751e+01 -1.566294130e+00 2.859870342e+01 1.46 2.080467309e+01 1.236959057e+01 1.665495979e+01 9.812101350e+00 -1.105666512e+00 2.614941310e+01 1.48 1.986877981e+01 1.179812569e+01 1.556505331e+01 9.276277210e+00 -7.096564607e-01 2.389277239e+01 1.50 1.897004713e+01 1.124817179e+01 1.453678832e+01 8.764870036e+00 -3.715585453e-01 2.181428510e+01 1.52 1.810709195e+01 1.071904249e+01 1.356689582e+01 8.276839322e+00 -8.526609313e-02 1.990051158e+01 1.54 1.727858050e+01 1.021006838e+01 1.265227315e+01 7.811187344e+00 1.547776119e-01 1.813899373e+01 1.56 1.648322665e+01 9.720596848e+00 1.178997584e+01 7.366957462e+00 3.536243976e-01 1.651818519e+01 1.58 1.571979024e+01 9.249991889e+00 1.097720976e+01 6.943232491e+00 5.158628076e-01 1.502738635e+01 1.60 1.498707552e+01 8.797633939e+00 1.021132379e+01 6.539133130e+00 6.456564965e-01 1.365668393e+01 1.62 1.428392962e+01 8.362919669e+00 9.489802642e+00 6.153816453e+00 7.467796508e-01 1.239689476e+01 1.64 1.360924102e+01 7.945261767e+00 8.810260202e+00 5.786474457e+00 8.226496562e-01 1.123951342e+01 1.66 1.296193816e+01 7.544088713e+00 8.170433103e+00 5.436332667e+00 8.763572136e-01 1.017666365e+01 1.68 1.234098804e+01 7.158844538e+00 7.568174633e+00 5.102648786e+00 9.106940934e-01 9.201053071e+00 1.70 1.174539486e+01 6.788988582e+00 7.001448929e+00 4.784711409e+00 9.281787046e-01 8.305931124e+00 1.72 1.117419878e+01 6.433995235e+00 6.468325464e+00 4.481838775e+00 9.310796403e-01 7.485049951e+00 1.74 1.062647460e+01 6.093353678e+00 5.966973791e+00 4.193377568e+00 9.214373519e-01 6.732628035e+00 1.76 1.010133061e+01 5.766567613e+00 5.495658544e+00 3.918701771e+00 9.010840931e-01 6.043316403e+00 1.78 9.597907390e+00 5.453154994e+00 5.052734685e+00 3.657211552e+00 8.716622626e-01 5.412167211e+00 1.80 9.115376686e+00 5.152647746e+00 4.636642984e+00 3.408332201e+00 8.346412684e-01 4.834604550e+00 1.82 8.652940335e+00 4.864591490e+00 4.245905712e+00 3.171513104e+00 7.913330241e-01 4.306397335e+00 1.84 8.209829200e+00 4.588545257e+00 3.879122552e+00 2.946226756e+00 7.429061830e-01 3.823634100e+00 1.86 7.785302159e+00 4.324081209e+00 3.534966709e+00 2.731967813e+00 6.903992052e-01 3.382699600e+00 1.88 7.378645117e+00 4.070784350e+00 3.212181211e+00 2.528252177e+00 6.347323488e-01 2.980253074e+00 1.90 6.989170062e+00 3.828252243e+00 2.909575388e+00 2.334616120e+00 5.767186657e-01 2.613208064e+00 1.92 6.616214148e+00 3.596094726e+00 2.626021535e+00 2.150615444e+00 5.170740819e-01 2.278713677e+00 1.94 6.259138805e+00 3.373933626e+00 2.360451728e+00 1.975824663e+00 4.564266310e-01 1.974137191e+00 1.96 5.917328891e+00 3.161402473e+00 2.111854813e+00 1.809836231e+00 3.953249083e-01 1.697047908e+00 1.98 5.590191860e+00 2.958146223e+00 1.879273531e+00 1.652259793e+00 3.342458060e-01 1.445202179e+00 2.00 5.277156967e+00 2.763820977e+00 1.661801802e+00 1.502721463e+00 2.736015865e-01 1.216529500e+00 2.02 4.977674495e+00 2.578093699e+00 1.458582131e+00 1.360863140e+00 2.137463455e-01 1.009119619e+00 2.04 4.691215017e+00 2.400641944e+00 1.268803162e+00 1.226341846e+00 1.549819138e-01 8.212105831e-01 2.06 4.417268669e+00 2.231153582e+00 1.091697348e+00 1.098829092e+00 9.756324257e-02 6.511776446e-01 2.08 4.155344462e+00 2.069326533e+00 9.265387410e-01 9.780102733e-01 4.170331360e-02 4.975229865e-01 2.10 3.904969609e+00 1.914868496e+00 7.726409053e-01 8.635840853e-01 -1.242238781e-02 3.588661942e-01 2.12 3.665688881e+00 1.767496685e+00 6.293549356e-01 7.552619704e-01 -6.467180101e-02 2.339354281e-01 2.14 3.437063977e+00 1.626937574e+00 4.960675848e-01 6.527675849e-01 -1.149325871e-01 1.215592460e-01 2.16 3.218672926e+00 1.492926636e+00 3.721994943e-01 5.558362906e-01 -1.631187644e-01 2.065902954e-02 2.18 3.010109499e+00 1.365208092e+00 2.572035239e-01 4.642146682e-01 -2.091676549e-01 -6.975802849e-02 2.20 2.810982652e+00 1.243534664e+00 1.505631791e-01 3.776600529e-01 -2.530371154e-01 -1.506054144e-01 2.22 2.620915980e+00 1.127667328e+00 5.179113140e-02 2.959400908e-01 -2.947030293e-01 -2.227232996e-01 2.24 2.439547192e+00 1.017375076e+00 -3.957216911e-02 2.188323141e-01 -3.341570386e-01 -2.868840966e-01 2.26 2.266527605e+00 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