# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2017--Kim-K-H-Lee-B-J--Mg-Nd # implementation = 2018--Jang-H-S--Mg-Nd--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 Nd Nd Nd 0.02 2.888691025e+02 1.511099018e+02 1.953703287e+02 0.04 2.768394410e+02 1.467889760e+02 1.890502009e+02 0.06 2.652922638e+02 1.425592237e+02 1.829219668e+02 0.08 2.542087332e+02 1.384202521e+02 1.769799931e+02 0.10 2.435707309e+02 1.343715636e+02 1.712188084e+02 0.12 2.333608312e+02 1.304125644e+02 1.656330979e+02 0.14 2.235622752e+02 1.265425726e+02 1.602176997e+02 0.16 2.141589451e+02 1.227608254e+02 1.549676003e+02 0.18 2.051353410e+02 1.190664864e+02 1.498779300e+02 0.20 1.964765571e+02 1.154586519e+02 1.449439594e+02 0.22 1.881682595e+02 1.119363578e+02 1.401610950e+02 0.24 1.801966648e+02 1.084985846e+02 1.355248756e+02 0.26 1.725485191e+02 1.051442637e+02 1.310309686e+02 0.28 1.652110786e+02 1.018722821e+02 1.266751663e+02 0.30 1.581720895e+02 9.868148780e+01 1.224533820e+02 0.32 1.514197703e+02 9.557069365e+01 1.183616473e+02 0.34 1.449427935e+02 9.253868221e+01 1.143961082e+02 0.36 1.387302689e+02 8.958420959e+01 1.105530220e+02 0.38 1.327717263e+02 8.670600917e+01 1.068287541e+02 0.40 1.270571005e+02 8.390279516e+01 1.032197751e+02 0.42 1.215767152e+02 8.117326590e+01 9.972265776e+01 0.44 1.163212689e+02 7.851610687e+01 9.633407390e+01 0.46 1.112818202e+02 7.592999362e+01 9.305079185e+01 0.48 1.064497744e+02 7.341359440e+01 8.986967355e+01 0.50 1.018168700e+02 7.096557260e+01 8.678767197e+01 0.52 9.737516680e+01 6.858458915e+01 8.380182848e+01 0.54 9.311703270e+01 6.626930456e+01 8.090927035e+01 0.56 8.903513267e+01 6.401838098e+01 7.810720829e+01 0.58 8.512241718e+01 6.183048397e+01 7.539293412e+01 0.60 8.137211134e+01 5.970428423e+01 7.276381838e+01 0.62 7.777770445e+01 5.763845917e+01 7.021730819e+01 0.64 7.433293991e+01 5.563169431e+01 6.775092498e+01 0.66 7.103180550e+01 5.368268464e+01 6.536226240e+01 0.68 6.786852407e+01 5.179013579e+01 6.304898428e+01 0.70 6.483754453e+01 4.995276517e+01 6.080882261e+01 0.72 6.193353320e+01 4.816930296e+01 5.863957559e+01 0.74 5.915136548e+01 4.643849303e+01 5.653910572e+01 0.76 5.648611785e+01 4.475909375e+01 5.450533801e+01 0.78 5.393306014e+01 4.312987876e+01 5.253625817e+01 0.80 5.148764814e+01 4.154963762e+01 5.062991084e+01 0.82 4.914551640e+01 4.001717642e+01 4.878439796e+01 0.84 4.690247144e+01 3.853131829e+01 4.699787709e+01 0.86 4.475448504e+01 3.709090388e+01 4.526855982e+01 0.88 4.269768798e+01 3.569479177e+01 4.359471023e+01 0.90 4.072836382e+01 3.434185880e+01 4.197464341e+01 0.92 3.884294308e+01 3.303100038e+01 4.040672392e+01 0.94 3.703799754e+01 3.176113073e+01 3.888936447e+01 0.96 3.531023479e+01 3.053118310e+01 3.742102444e+01 0.98 3.365649301e+01 2.934010991e+01 3.600020862e+01 1.00 3.207373587e+01 2.818688289e+01 3.462546584e+01 1.02 3.055904771e+01 2.707049314e+01 3.329538774e+01 1.04 2.910962888e+01 2.598995121e+01 3.200860754e+01 1.06 2.772279122e+01 2.494428710e+01 3.076379881e+01 1.08 2.639595374e+01 2.393255023e+01 2.955967435e+01 1.10 2.512663849e+01 2.295380945e+01 2.839498502e+01 1.12 2.391246652e+01 2.200715292e+01 2.726851867e+01 1.14 2.275115406e+01 2.109168809e+01 2.617909904e+01 1.16 2.164050881e+01 2.020654150e+01 2.512558477e+01 1.18 2.057842639e+01 1.935085873e+01 2.410686836e+01 1.20 1.956288692e+01 1.852380424e+01 2.312187519e+01 1.22 1.859195168e+01 1.772456115e+01 2.216956257e+01 1.24 1.766376004e+01 1.695233115e+01 2.124891883e+01 1.26 1.677652630e+01 1.620633424e+01 2.035896242e+01 1.28 1.592853687e+01 1.548580853e+01 1.949874102e+01 1.30 1.511814735e+01 1.479001007e+01 1.866733071e+01 1.32 1.434377993e+01 1.411821258e+01 1.786383512e+01 1.34 1.360392068e+01 1.346970723e+01 1.708738468e+01 1.36 1.289711712e+01 1.284380240e+01 1.633713578e+01 1.38 1.222197578e+01 1.223982343e+01 1.561227007e+01 1.40 1.157715988e+01 1.165711236e+01 1.491199368e+01 1.42 1.096138711e+01 1.109502766e+01 1.423553654e+01 1.44 1.037342751e+01 1.055294398e+01 1.358215168e+01 1.46 9.812101350e+00 1.003025187e+01 1.295111454e+01 1.48 9.276277210e+00 9.526357509e+00 1.234172235e+01 1.50 8.764870036e+00 9.040682428e+00 1.175329344e+01 1.52 8.276839322e+00 8.572663233e+00 1.118516670e+01 1.54 7.811187344e+00 8.121751328e+00 1.063670091e+01 1.56 7.366957462e+00 7.687412627e+00 1.010727418e+01 1.58 6.943232491e+00 7.269127283e+00 9.596283409e+00 1.60 6.539133130e+00 6.866389399e+00 9.103143710e+00 1.62 6.153816453e+00 6.478706753e+00 8.627287882e+00 1.64 5.786474457e+00 6.105600513e+00 8.168165893e+00 1.66 5.436332667e+00 5.746604964e+00 7.725244376e+00 1.68 5.102648786e+00 5.401267227e+00 7.298006141e+00 1.70 4.784711409e+00 5.069146986e+00 6.885949699e+00 1.72 4.481838775e+00 4.749816211e+00 6.488588801e+00 1.74 4.193377568e+00 4.442858892e+00 6.105451989e+00 1.76 3.918701771e+00 4.147870763e+00 5.736082163e+00 1.78 3.657211552e+00 3.864459044e+00 5.380036154e+00 1.80 3.408332201e+00 3.592242172e+00 5.036884318e+00 1.82 3.171513104e+00 3.330849542e+00 4.706210136e+00 1.84 2.946226756e+00 3.079921251e+00 4.387609823e+00 1.86 2.731967813e+00 2.839107845e+00 4.080691957e+00 1.88 2.528252177e+00 2.608070065e+00 3.785077111e+00 1.90 2.334616120e+00 2.386478604e+00 3.500397497e+00 1.92 2.150615444e+00 2.174013862e+00 3.226296627e+00 1.94 1.975824663e+00 1.970365707e+00 2.962428970e+00 1.96 1.809836231e+00 1.775233238e+00 2.708459634e+00 1.98 1.652259793e+00 1.588324558e+00 2.464064047e+00 2.00 1.502721463e+00 1.409356539e+00 2.228927653e+00 2.02 1.360863140e+00 1.238054603e+00 2.002745611e+00 2.04 1.226341846e+00 1.074152501e+00 1.785222508e+00 2.06 1.098829092e+00 9.173920968e-01 1.576072082e+00 2.08 9.780102733e-01 7.675231538e-01 1.375016941e+00 2.10 8.635840853e-01 6.243031293e-01 1.181788306e+00 2.12 7.552619704e-01 4.874969690e-01 9.961257513e-01 2.14 6.527675849e-01 3.568769079e-01 8.177769554e-01 2.16 5.558362906e-01 2.322222739e-01 6.464974583e-01 2.18 4.642146682e-01 1.133192964e-01 4.820504270e-01 2.20 3.776600529e-01 -3.908175281e-05 3.242064266e-01 2.22 2.959400908e-01 -1.080533882e-01 1.727431996e-01 2.24 2.188323141e-01 -2.109178008e-01 2.744544951e-02 2.26 1.461237364e-01 -3.088203239e-01 -1.118953671e-01 2.28 7.761046545e-02 -4.019429603e-01 -2.454812440e-01 2.30 1.309733294e-02 -4.904618796e-01 -3.735078221e-01 2.32 -4.760245929e-02 -5.745475827e-01 -4.961645805e-01 2.34 -1.046676781e-01 -6.543650625e-01 -6.136350223e-01 2.36 -1.582693832e-01 -7.300739609e-01 -7.260968546e-01 2.38 -2.085712385e-01 -8.018287222e-01 -8.337221634e-01 2.40 -2.557298102e-01 -8.697787426e-01 -9.366775836e-01 2.42 -2.998948531e-01 -9.340685164e-01 -1.035124464e+00 2.44 -3.412095870e-01 -9.948377788e-01 -1.129219025e+00 2.46 -3.798109610e-01 -1.052221645e+00 -1.219112519e+00 2.48 -4.158299099e-01 -1.106350744e+00 -1.304951376e+00 2.50 -4.493916001e-01 -1.157351355e+00 -1.386877352e+00 2.52 -4.806156680e-01 -1.205345533e+00 -1.465027670e+00 2.54 -5.096164495e-01 -1.250451235e+00 -1.539535162e+00 2.56 -5.365032020e-01 -1.292782444e+00 -1.610528395e+00 2.58 -5.613803190e-01 -1.332449285e+00 -1.678131809e+00 2.60 -5.843475374e-01 -1.369558146e+00 -1.742465838e+00 2.62 -6.055001373e-01 -1.404211789e+00 -1.803647032e+00 2.64 -6.249291357e-01 -1.436509459e+00 -1.861788181e+00 2.66 -6.427214728e-01 -1.466546992e+00 -1.916998423e+00 2.68 -6.589601915e-01 -1.494416922e+00 -1.969383361e+00 2.70 -6.737246107e-01 -1.520208579e+00 -2.019045169e+00 2.72 -6.870904911e-01 -1.544008191e+00 -2.066082700e+00 2.74 -6.991301956e-01 -1.565898976e+00 -2.110591583e+00 2.76 -7.099128419e-01 -1.585961243e+00 -2.152664327e+00 2.78 -7.195044491e-01 -1.604272475e+00 -2.192390416e+00 2.80 -7.279680782e-01 -1.620907422e+00 -2.229856401e+00 2.82 -7.353639656e-01 -1.635938187e+00 -2.265145992e+00 2.84 -7.417496505e-01 -1.649434308e+00 -2.298340144e+00 2.86 -7.471800967e-01 -1.661462841e+00 -2.329517144e+00 2.88 -7.517078074e-01 -1.672088437e+00 -2.358752693e+00 2.90 -7.553829354e-01 -1.681373421e+00 -2.386119987e+00 2.92 -7.582533868e-01 -1.689377866e+00 -2.411689793e+00 2.94 -7.603649197e-01 -1.696159663e+00 -2.435530528e+00 2.96 -7.617612379e-01 -1.701774595e+00 -2.457708327e+00 2.98 -7.624840790e-01 -1.706276403e+00 -2.478287120e+00 3.00 -7.625732990e-01 -1.709716854e+00 -2.497328695e+00 3.02 -7.620669515e-01 -1.712145805e+00 -2.514892771e+00 3.04 -7.610013632e-01 -1.713611261e+00 -2.531037057e+00 3.06 -7.594112057e-01 -1.714159444e+00 -2.545817319e+00 3.08 -7.573295631e-01 -1.713834845e+00 -2.559287440e+00 3.10 -7.547879972e-01 -1.712680283e+00 -2.571499479e+00 3.12 -7.518166083e-01 -1.710736959e+00 -2.582503727e+00 3.14 -7.484440943e-01 -1.708044512e+00 -2.592348765e+00 3.16 -7.446978065e-01 -1.704641065e+00 -2.601081518e+00 3.18 -7.406038028e-01 -1.700563276e+00 -2.608747305e+00 3.20 -7.361868994e-01 -1.695846382e+00 -2.615389891e+00 3.22 -7.314707189e-01 -1.690524243e+00 -2.621051538e+00 3.24 -7.264777381e-01 -1.684629379e+00 -2.625773051e+00 3.26 -7.212293328e-01 -1.678193004e+00 -2.629593822e+00 3.28 -7.157458216e-01 -1.671245054e+00 -2.632551881e+00 3.30 -7.100465074e-01 -1.663814210e+00 -2.634683935e+00 3.32 -7.041497179e-01 -1.655927910e+00 -2.636025409e+00 3.34 -6.980728449e-01 -1.647612359e+00 -2.636610492e+00 3.36 -6.918323818e-01 -1.638892519e+00 -2.636472172e+00 3.38 -6.854439601e-01 -1.629792092e+00 -2.635642276e+00 3.40 -6.789223844e-01 -1.620333499e+00 -2.634151508e+00 3.42 -6.722816670e-01 -1.610537831e+00 -2.632029483e+00 3.44 -6.655350607e-01 -1.600424797e+00 -2.629304763e+00 3.46 -6.586950905e-01 -1.590012658e+00 -2.626004890e+00 3.48 -6.517735853e-01 -1.579318148e+00 -2.622156417e+00 3.50 -6.447817070e-01 -1.568356387e+00 -2.617784942e+00 3.52 -6.377299805e-01 -1.557140790e+00 -2.612915133e+00 3.54 -6.306283208e-01 -1.545682971e+00 -2.607570761e+00 3.56 -6.234860610e-01 -1.533992660e+00 -2.601774723e+00 3.58 -6.163119781e-01 -1.522077629e+00 -2.595549071e+00 3.60 -6.091143188e-01 -1.509943631e+00 -2.588915032e+00 3.62 -6.019008235e-01 -1.497594388e+00 -2.581893035e+00 3.64 -5.946787505e-01 -1.485031605e+00 -2.574502728e+00 3.66 -5.874548987e-01 -1.472255045e+00 -2.566763002e+00 3.68 -5.802356295e-01 -1.459262667e+00 -2.558692002e+00 3.70 -5.730268882e-01 -1.446050836e+00 -2.550307152e+00 3.72 -5.658342243e-01 -1.432614620e+00 -2.541625163e+00 3.74 -5.586628114e-01 -1.418948172e+00 -2.532662049e+00 3.76 -5.515174658e-01 -1.405045204e+00 -2.523433138e+00 3.78 -5.444026649e-01 -1.390899545e+00 -2.513953084e+00 3.80 -5.373225645e-01 -1.376505766e+00 -2.504235874e+00 3.82 -5.302810154e-01 -1.361859862e+00 -2.494294837e+00 3.84 -5.232815799e-01 -1.346959938e+00 -2.484142654e+00 3.86 -5.163275464e-01 -1.331806889e+00 -2.473791359e+00 3.88 -5.094219447e-01 -1.316405001e+00 -2.463252351e+00 3.90 -5.025675596e-01 -1.300762438e+00 -2.452536398e+00 3.92 -4.957669445e-01 -1.284891572e+00 -2.441653640e+00 3.94 -4.890224342e-01 -1.268809112e+00 -2.430613601e+00 3.96 -4.823361570e-01 -1.252536013e+00 -2.419425194e+00 3.98 -4.757100464e-01 -1.236097174e+00 -2.408096729e+00 4.00 -4.691458520e-01 -1.219520913e+00 -2.396635922e+00 4.02 -4.626451504e-01 -1.202838287e+00 -2.385049907e+00 4.04 -4.562093547e-01 -1.186082283e+00 -2.373345249e+00 4.06 -4.498397247e-01 -1.169286944e+00 -2.361527959e+00 4.08 -4.435373752e-01 -1.152486499e+00 -2.349603508e+00 4.10 -4.373032853e-01 -1.135714529e+00 -2.337576849e+00 4.12 -4.311383061e-01 -1.119003238e+00 -2.325452437e+00 4.14 -4.250431687e-01 -1.102382838e+00 -2.313234249e+00 4.16 -4.190184914e-01 -1.085881085e+00 -2.300925816e+00 4.18 -4.130647868e-01 -1.069522948e+00 -2.288530243e+00 4.20 -4.071824683e-01 -1.053330428e+00 -2.276050246e+00 4.22 -4.013718562e-01 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