# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr1 # composition = Mo3Xe # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 3.074780168e+03 nan nan 0.98 2.798719611e+03 nan nan 1.00 2.553517369e+03 nan nan 1.02 2.333510375e+03 nan nan 1.04 2.133317059e+03 nan nan 1.06 1.947791537e+03 3.056148168e+03 nan 1.08 1.771710595e+03 2.843625444e+03 2.788605228e+03 1.10 1.576736532e+03 2.633574902e+03 2.639322114e+03 1.12 1.424339204e+03 2.425460252e+03 2.503000943e+03 1.14 1.293945211e+03 2.218928730e+03 2.375019061e+03 1.16 1.181795608e+03 2.013417318e+03 2.253423349e+03 1.18 1.084756820e+03 1.779108962e+03 2.135902319e+03 1.20 1.000040184e+03 1.608257069e+03 2.020911767e+03 1.22 9.254230867e+02 1.459816092e+03 1.908108805e+03 1.24 8.585826483e+02 1.330920146e+03 1.796939531e+03 1.26 7.979029760e+02 1.219008384e+03 1.687227638e+03 1.28 7.422862082e+02 1.121511055e+03 1.578716658e+03 1.30 6.908289557e+02 1.035569735e+03 1.471002441e+03 1.32 6.425624644e+02 9.584820217e+02 1.364027144e+03 1.34 5.967793386e+02 8.887878755e+02 1.257519909e+03 1.36 5.524690498e+02 8.254726235e+02 1.135530290e+03 1.38 5.090505190e+02 7.673935713e+02 1.042528274e+03 1.40 4.663109516e+02 7.132135951e+02 9.583204867e+02 1.42 4.241512647e+02 6.619909594e+02 8.819278036e+02 1.44 3.824407380e+02 6.126459952e+02 8.124951746e+02 1.46 3.413089882e+02 5.644237201e+02 7.492391542e+02 1.48 3.004454224e+02 5.136982342e+02 6.912071573e+02 1.50 2.597267035e+02 4.702325261e+02 6.374311008e+02 1.52 2.194335423e+02 4.301545111e+02 5.870565523e+02 1.54 1.752008680e+02 3.934450670e+02 5.396214847e+02 1.56 1.442335732e+02 3.595398892e+02 4.947821615e+02 1.58 1.189390330e+02 3.279674138e+02 4.521304273e+02 1.60 9.863552770e+01 2.982896730e+02 4.112136850e+02 1.62 8.267444375e+01 2.699838626e+02 3.715356421e+02 1.64 7.048884482e+01 2.428464057e+02 3.331132007e+02 1.66 6.136965097e+01 2.164409281e+02 2.954825058e+02 1.68 5.459530847e+01 1.904052274e+02 2.583548408e+02 1.70 4.943015958e+01 1.648246155e+02 2.219308758e+02 1.72 4.520996994e+01 1.361508218e+02 1.807321959e+02 1.74 4.138180196e+01 1.157546234e+02 1.517738638e+02 1.76 3.779450776e+01 9.856415121e+01 1.275017577e+02 1.78 3.450098681e+01 8.435429944e+01 1.076332391e+02 1.80 3.145228594e+01 7.264091977e+01 9.153429949e+01 1.82 2.861701680e+01 6.309427678e+01 7.871396404e+01 1.84 2.596077923e+01 5.543688649e+01 6.866213410e+01 1.86 2.347905708e+01 4.937967670e+01 6.087234320e+01 1.88 2.118292227e+01 4.457747863e+01 5.484995033e+01 1.90 1.903210753e+01 4.068689908e+01 5.014383567e+01 1.92 1.704859337e+01 3.737769402e+01 4.627100838e+01 1.94 1.521904327e+01 3.435444928e+01 4.277894209e+01 1.96 1.343785030e+01 3.153058532e+01 3.952274661e+01 1.98 1.183313980e+01 2.890911177e+01 3.648824412e+01 2.00 1.046329973e+01 2.649265169e+01 3.367070749e+01 2.02 9.177379799e+00 2.426452833e+01 3.104510653e+01 2.04 7.985162662e+00 2.218582417e+01 2.856832433e+01 2.06 6.896347961e+00 2.021712576e+01 2.620946788e+01 2.08 5.886706811e+00 1.833940282e+01 2.396170125e+01 2.10 4.952466771e+00 1.654765862e+01 2.186397826e+01 2.12 4.089508536e+00 1.483192298e+01 1.989631589e+01 2.14 3.298725781e+00 1.322392998e+01 1.807419253e+01 2.16 2.582815968e+00 1.175871263e+01 1.637858187e+01 2.18 1.925506385e+00 1.044666246e+01 1.471945201e+01 2.20 1.331989910e+00 9.224442798e+00 1.310408158e+01 2.22 8.039897494e-01 8.091631855e+00 1.169049261e+01 2.24 3.341263774e-01 7.058073227e+00 1.043640333e+01 2.26 -9.322740709e-02 6.110328380e+00 9.276244304e+00 2.28 -4.887254725e-01 5.237301082e+00 8.233608758e+00 2.30 -8.551923809e-01 4.435313787e+00 7.298955702e+00 2.32 -1.192647026e+00 3.704458889e+00 6.432250801e+00 2.34 -1.494663199e+00 3.049287829e+00 5.595643672e+00 2.36 -1.763312739e+00 2.456055045e+00 4.785992775e+00 2.38 -1.999798010e+00 1.913213328e+00 4.028063556e+00 2.40 -2.205292020e+00 1.410976242e+00 3.325299999e+00 2.42 -2.380717063e+00 9.445606727e-01 2.670422898e+00 2.44 -2.526991218e+00 5.118567739e-01 2.064351902e+00 2.46 -2.646665685e+00 1.003378017e-01 1.508825539e+00 2.48 -2.743472590e+00 -2.910882346e-01 1.001827135e+00 2.50 -2.821317437e+00 -6.530498375e-01 5.402599419e-01 2.52 -2.885162572e+00 -9.864394956e-01 1.197999760e-01 2.54 -2.939167154e+00 -1.290860439e+00 -2.641056556e-01 2.56 -2.983838363e+00 -1.566526067e+00 -6.131124835e-01 2.58 -3.019037755e+00 -1.814165227e+00 -9.297202439e-01 2.60 -3.043591891e+00 -2.034612237e+00 -1.216843123e+00 2.62 -3.054390451e+00 -2.228875179e+00 -1.474704750e+00 2.64 -3.050287543e+00 -2.398581048e+00 -1.702871002e+00 2.66 -3.033410022e+00 -2.546073359e+00 -1.900946171e+00 2.68 -3.006683372e+00 -2.673429926e+00 -2.068379536e+00 2.70 -2.973779643e+00 -2.782464199e+00 -2.206731244e+00 2.72 -2.937308422e+00 -2.874647274e+00 -2.322491895e+00 2.74 -2.897398060e+00 -2.951083924e+00 -2.422037040e+00 2.76 -2.855740139e+00 -3.012175262e+00 -2.510691148e+00 2.78 -2.812838550e+00 -3.057919715e+00 -2.591783017e+00 2.80 -2.770367429e+00 -3.088360121e+00 -2.660461264e+00 2.82 -2.728580959e+00 -3.104146365e+00 -2.717533351e+00 2.84 -2.686179908e+00 -3.106208483e+00 -2.765536286e+00 2.86 -2.641313397e+00 -3.095784057e+00 -2.806586153e+00 2.88 -2.592089350e+00 -3.074586709e+00 -2.842286859e+00 2.90 -2.537897638e+00 -3.044653314e+00 -2.874348531e+00 2.92 -2.478099249e+00 -3.007155863e+00 -2.903790627e+00 2.94 -2.411942201e+00 -2.964223892e+00 -2.931659007e+00 2.96 -2.338736607e+00 -2.918681443e+00 -2.959269696e+00 2.98 -2.258063442e+00 -2.873534714e+00 -2.987762303e+00 3.00 -2.171051833e+00 -2.831538401e+00 -3.016872293e+00 3.02 -2.079238246e+00 -2.795907395e+00 -3.045038540e+00 3.04 -1.983518393e+00 -2.768253602e+00 -3.069769374e+00 3.06 -1.884681231e+00 -2.746839014e+00 -3.088180672e+00 3.08 -1.783456075e+00 -2.729360351e+00 -3.096989171e+00 3.10 -1.680521754e+00 -2.713263676e+00 -3.092695752e+00 3.12 -1.579297634e+00 -2.696819967e+00 -3.075842652e+00 3.14 -1.483092388e+00 -2.678437540e+00 -3.047439726e+00 3.16 -1.393682379e+00 -2.657207486e+00 -3.007095021e+00 3.18 -1.313339683e+00 -2.631857960e+00 -2.954367343e+00 3.20 -1.244483793e+00 -2.600669121e+00 -2.889050644e+00 3.22 -1.188305858e+00 -2.561654172e+00 -2.811542223e+00 3.24 -1.142025426e+00 -2.512880315e+00 -2.723769946e+00 3.26 -1.101888184e+00 -2.456555636e+00 -2.628753482e+00 3.28 -1.063906685e+00 -2.393557205e+00 -2.529829256e+00 3.30 -1.023898086e+00 -2.323616875e+00 -2.430647519e+00 3.32 -9.785533162e-01 -2.247283491e+00 -2.335228969e+00 3.34 -9.338668340e-01 -2.165195698e+00 -2.247885728e+00 3.36 -8.918710146e-01 -2.078193569e+00 -2.170553875e+00 3.38 -8.528966546e-01 -1.987357528e+00 -2.102511175e+00 3.40 -8.172729281e-01 -1.893861258e+00 -2.042754709e+00 3.42 -7.853260037e-01 -1.799007766e+00 -1.990142498e+00 3.44 -7.573403313e-01 -1.704306131e+00 -1.943225646e+00 3.46 -7.338110932e-01 -1.610991191e+00 -1.899811510e+00 3.48 -7.146600971e-01 -1.520264944e+00 -1.857882243e+00 3.50 -6.993296061e-01 -1.433372163e+00 -1.816032577e+00 3.52 -6.871214590e-01 -1.351588336e+00 -1.772918250e+00 3.54 -6.772204959e-01 -1.275987979e+00 -1.727094692e+00 3.56 -6.688034407e-01 -1.206958240e+00 -1.676988040e+00 3.58 -6.610798231e-01 -1.144506633e+00 -1.620945470e+00 3.60 -6.536282178e-01 -1.088606004e+00 -1.563537357e+00 3.62 -6.457748188e-01 -1.039217424e+00 -1.508287395e+00 3.64 -6.367937957e-01 -9.962863558e-01 -1.455245427e+00 3.66 -6.256635453e-01 -9.597973262e-01 -1.404069950e+00 3.68 -6.112242297e-01 -9.295530889e-01 -1.354245940e+00 3.70 -5.933311535e-01 -9.038203200e-01 -1.305223336e+00 3.72 -5.723017464e-01 -8.802579211e-01 -1.256417567e+00 3.74 -5.484909682e-01 -8.566564846e-01 -1.207218795e+00 3.76 -5.222530187e-01 -8.308304374e-01 -1.156991608e+00 3.78 -4.939191231e-01 -8.005729370e-01 -1.105083110e+00 3.80 -4.637864204e-01 -7.640492797e-01 -1.051022858e+00 3.82 -4.321173672e-01 -7.252496181e-01 -9.948259898e-01 3.84 -3.992098428e-01 -6.857282734e-01 -9.365798262e-01 3.86 -3.657029204e-01 -6.453303647e-01 -8.764046935e-01 3.88 -3.320686244e-01 -6.041408205e-01 -8.147711407e-01 3.90 -2.987544509e-01 -5.624044212e-01 -7.523652245e-01 3.92 -2.662223073e-01 -5.205226431e-01 -6.898866800e-01 3.94 -2.349384131e-01 -4.789852977e-01 -6.280453669e-01 3.96 -2.053611902e-01 -4.382835402e-01 -5.676225617e-01 3.98 -1.779277828e-01 -3.989044307e-01 -5.094629111e-01 4.00 -1.530425416e-01 -3.613777284e-01 -4.541022929e-01 4.02 -1.310688525e-01 -3.262838844e-01 -4.018686023e-01 4.04 -1.122111682e-01 -2.942348683e-01 -3.534490220e-01 4.06 -9.644383083e-02 -2.656936163e-01 -3.099506574e-01 4.08 -8.367310642e-02 -2.409113467e-01 -2.727199822e-01 4.10 -7.369375332e-02 -2.196696652e-01 -2.422547303e-01 4.12 -6.628146640e-02 -2.016261257e-01 -2.184974107e-01 4.14 -6.122778487e-02 -1.864538255e-01 -2.011246232e-01 4.16 -5.834963328e-02 -1.738373660e-01 -1.896375514e-01 4.18 -5.749830070e-02 -1.634676214e-01 -1.834288020e-01 4.20 -5.853956229e-02 -1.550377452e-01 -1.818475928e-01 4.22 -6.106399454e-02 -1.482406336e-01 -1.842545050e-01 4.24 -6.464061843e-02 -1.427673129e-01 -1.900449141e-01 4.26 -6.891593444e-02 -1.383071650e-01 -1.983368822e-01 4.28 -7.351593318e-02 -1.345713249e-01 -2.079661788e-01 4.30 -7.802885941e-02 -1.313999898e-01 -2.178964854e-01 4.32 -8.199698488e-02 -1.287679832e-01 -2.272958877e-01 4.34 -8.493170974e-02 -1.266611276e-01 -2.353660696e-01 4.36 -8.632206081e-02 -1.250666477e-01 -2.413173700e-01 4.38 -8.572964449e-02 -1.239747540e-01 -2.443619400e-01 4.40 -8.313770123e-02 -1.233806304e-01 -2.451654310e-01 4.42 -7.866196262e-02 -1.232859438e-01 -2.449701318e-01 4.44 -7.241294345e-02 -1.236997796e-01 -2.436307409e-01 4.46 -6.451401033e-02 -1.245832718e-01 -2.409962106e-01 4.48 -5.509950139e-02 -1.256449881e-01 -2.369165879e-01 4.50 -4.431736883e-02 -1.265296301e-01 -2.312556592e-01 4.52 -3.241271938e-02 -1.269818044e-01 -2.240532833e-01 4.54 -1.968706631e-02 -1.268090358e-01 -2.154664832e-01 4.56 -6.462252427e-03 -1.258129916e-01 -2.056527213e-01 4.58 6.885338206e-03 -1.237896137e-01 -1.947682971e-01 4.60 2.001652780e-02 -1.205312642e-01 -1.829685595e-01 4.62 3.277910823e-02 -1.158297137e-01 -1.704082323e-01 4.64 4.511421113e-02 -1.095022609e-01 -1.572417058e-01 4.66 5.693562158e-02 -1.016039490e-01 -1.436239370e-01 4.68 6.812228150e-02 -9.232917308e-02 -1.297111345e-01 4.70 7.851831547e-02 -8.187513088e-02 -1.156619062e-01 4.72 8.795503210e-02 -7.043101320e-02 -1.016236224e-01 4.74 9.639875797e-02 -5.815402594e-02 -8.768341690e-02 4.76 1.039253345e-01 -4.519140143e-02 -7.391067008e-02 4.78 1.106139669e-01 -3.168775468e-02 -6.037317600e-02 4.80 1.164985586e-01 -1.778414117e-02 -4.713674386e-02 4.82 1.214829592e-01 -3.619108058e-03 -3.426489256e-02 4.84 1.254577203e-01 1.062276547e-02 -2.181892526e-02 4.86 1.283184640e-01 2.470526815e-02 -9.857150243e-03 4.88 1.299590519e-01 3.839438388e-02 1.564906322e-03 4.90 1.302989970e-01 5.146102445e-02 1.239477086e-02 4.92 1.295310524e-01 6.367977451e-02 2.258253529e-02 4.94 1.279799274e-01 7.481460056e-02 3.205724344e-02 4.96 1.259652848e-01 8.460684491e-02 4.071037493e-02 4.98 1.238163996e-01 9.279228038e-02 4.843624582e-02 5.00 1.218231145e-01 9.909854865e-02 5.513555437e-02 5.02 1.202417319e-01 1.033372799e-01 6.071313080e-02 5.04 1.193346820e-01 1.055257575e-01 6.507567534e-02 5.06 1.193627889e-01 1.057043270e-01 6.812875859e-02 5.08 1.192043772e-01 1.039110631e-01 6.977288678e-02 5.10 1.176322634e-01 1.001840311e-01 6.989887719e-02 5.12 1.144269581e-01 9.456418445e-02 6.838410871e-02 5.14 1.093620106e-01 8.710695808e-02 6.510301485e-02 5.16 1.022493467e-01 7.804833760e-02 6.015710909e-02 5.18 9.302388119e-02 6.777675254e-02 5.382990147e-02 5.20 8.198691099e-02 5.669476604e-02 4.641607868e-02 5.22 6.953519300e-02 4.516934788e-02 3.822455279e-02 5.24 5.607566927e-02 3.357140520e-02 2.958378975e-02 5.26 4.202837451e-02 2.229151095e-02 2.084492504e-02 5.28 2.782778878e-02 1.173771997e-02 1.238209392e-02 5.30 1.392327606e-02 2.332847576e-03 4.591503019e-03 5.32 7.784188803e-04 -5.489591144e-03 -2.111737588e-03 5.34 -1.113024453e-02 -1.129008034e-02 -7.297739123e-03 5.36 -2.133587508e-02 -1.467685995e-02 -1.059659067e-02 5.38 -2.965905087e-02 -1.582651669e-02 -1.198929190e-02 5.40 -3.620612401e-02 -1.567157450e-02 -1.157920662e-02 5.42 -4.111180416e-02 -1.435547999e-02 -9.481015186e-03 5.44 -4.452559166e-02 -1.196836299e-02 -5.818388726e-03 5.46 -4.660864291e-02 -8.602103112e-03 -7.217988739e-04 5.48 -4.752917459e-02 -4.349825451e-03 5.673084983e-03 5.50 -4.745792671e-02 6.946098289e-04 1.322693374e-02 5.52 -4.656484119e-02 6.437105876e-03 2.179824511e-02 5.54 -4.501687914e-02 1.278367815e-02 3.124458981e-02 5.56 -4.307189453e-02 1.964060649e-02 4.142355508e-02 5.58 -4.094048239e-02 2.688446211e-02 5.214868010e-02 5.60 -3.866156572e-02 3.433200163e-02 6.314525885e-02 5.62 -3.627335308e-02 4.179401672e-02 7.413148397e-02 5.64 -3.381404893e-02 4.908238077e-02 8.482947416e-02 5.66 -3.132184885e-02 5.601002483e-02 9.496555686e-02 5.68 -2.883494404e-02 6.239053185e-02 1.042697651e-01 5.70 -2.639151644e-02 6.803763541e-02 1.124749409e-01 5.72 -2.402972156e-02 7.276470872e-02 1.193155503e-01 5.74 -2.178771737e-02 7.638381753e-02 1.245255725e-01 5.76 -1.970364055e-02 7.870493545e-02 1.278363384e-01 5.78 -1.781472157e-02 7.954506299e-02 1.289887858e-01 5.80 -1.614285496e-02 7.889491253e-02 1.279785038e-01 5.82 -1.469676149e-02 7.689494568e-02 1.250181526e-01 5.84 -1.348473424e-02 7.368942648e-02 1.203208111e-01 5.86 -1.251501943e-02 6.942283849e-02 1.140949583e-01 5.88 -1.179592051e-02 6.424035105e-02 1.065458691e-01 5.90 -1.133572081e-02 5.828894317e-02 9.787832543e-02 5.92 -1.114274103e-02 5.171788030e-02 8.829868320e-02 5.94 -1.122530410e-02 4.467928973e-02 7.801727796e-02 5.96 -1.159180831e-02 3.732827030e-02 6.725024295e-02 5.98 -1.225068225e-02 2.982324573e-02 5.622163546e-02 6.00 -1.320146321e-02 2.232125090e-02 4.515754078e-02