# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Hf # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan -5.967577088e+01 nan nan nan nan 0.80 nan nan nan nan nan -5.516421385e+01 nan nan nan nan 0.82 nan nan nan nan nan -5.094105955e+01 nan nan -4.029126472e+01 nan 0.84 nan nan nan nan nan -4.699046316e+01 nan nan -3.564763717e+01 nan 0.86 nan nan nan nan nan -4.329737874e+01 nan nan -3.138140249e+01 nan 0.88 nan nan nan nan nan -3.984751990e+01 nan nan -2.746780121e+01 nan 0.90 nan -1.856052765e+01 nan nan nan -3.662732268e+01 nan nan -2.388351444e+01 -3.672730543e+01 0.92 nan -1.243113089e+01 nan nan nan -3.362391018e+01 -2.265762812e+01 nan -2.060658575e+01 -3.223684771e+01 0.94 nan -6.885007451e+00 nan nan nan -3.082505899e+01 -1.782589951e+01 nan -1.761634708e+01 -2.809638512e+01 0.96 nan -1.882300174e+00 nan nan nan -2.821916722e+01 -1.343128626e+01 nan -1.489334854e+01 -2.428430654e+01 0.98 nan 2.614546097e+00 -1.672525870e+01 nan nan -2.579522425e+01 -9.444376575e+00 nan -1.241929189e+01 -2.078018005e+01 1.00 nan 6.640904304e+00 -1.101008711e+01 nan -2.714021643e+01 -2.354278183e+01 -5.837462441e+00 -2.085099817e+01 -1.017696742e+01 -1.756469284e+01 1.02 -2.121579459e+01 1.023007913e+01 -5.802589980e+00 -2.139001288e+01 -2.156423118e+01 -2.145192669e+01 -2.584449265e+00 -1.563963826e+01 -8.150194220e+00 -1.461959409e+01 1.04 -1.609258878e+01 1.341341548e+01 -1.070540118e+00 -1.626386750e+01 -1.643514623e+01 -1.951325451e+01 3.392299327e-01 -1.086579866e+01 -6.323763532e+00 -1.192764076e+01 1.06 -1.138994772e+01 1.622040159e+01 3.216560986e+00 -1.155833068e+01 -1.172671364e+01 -1.771784503e+01 2.956696074e+00 -6.502956749e+00 -4.683385057e+00 -9.472545825e+00 1.08 -7.082932728e+00 1.867876727e+01 7.087566678e+00 -7.248463128e+00 -7.413993528e+00 -1.605723861e+01 5.289701399e+00 -2.525948630e+00 -3.215636128e+00 -7.238929285e+00 1.10 -3.147854311e+00 2.081457710e+01 1.056976506e+01 -3.310574766e+00 -3.473295220e+00 -1.452341369e+01 7.358702983e+00 1.089093595e+00 -1.907913548e+00 -5.212271437e+00 1.12 4.377842131e-01 2.265231931e+01 1.368895524e+01 2.778316736e-01 1.178791341e-01 -1.310876549e+01 9.182932578e+00 4.364801836e+00 -7.483879025e-01 -3.378868462e+00 1.14 3.695340502e+00 2.421499008e+01 1.646952003e+01 3.538114425e+00 3.380888348e+00 -1.180608573e+01 1.078046280e+01 7.322629345e+00 2.740395882e-01 -1.725790309e+00 1.16 6.645085032e+00 2.552417383e+01 1.893449554e+01 6.490544534e+00 6.336004036e+00 -1.060854329e+01 1.216827012e+01 9.982905699e+00 1.169778084e+00 -2.408405174e-01 1.18 9.306250555e+00 2.660011941e+01 2.110563746e+01 9.154355316e+00 9.002460077e+00 -9.509665806e+00 1.336229452e+01 1.236488937e+01 1.948585851e+00 1.087481899e+00 1.20 1.169707944e+01 2.746181259e+01 2.300348431e+01 1.154778970e+01 1.139849995e+01 -8.503322120e+00 1.437749615e+01 1.448681797e+01 2.619606981e+00 2.270018654e+00 1.22 1.383486925e+01 2.812704494e+01 2.464741794e+01 1.368814578e+01 1.354142231e+01 -7.583705608e+00 1.522790913e+01 1.636595639e+01 3.191406171e+00 3.316986705e+00 1.24 1.573601606e+01 2.861247919e+01 2.605572110e+01 1.559182020e+01 1.544762433e+01 -6.745318445e+00 1.592669256e+01 1.801864274e+01 3.672001614e+00 4.238010928e+00 1.26 1.741605619e+01 2.893371143e+01 2.724563241e+01 1.727434979e+01 1.713264338e+01 -5.982956509e+00 1.648617886e+01 1.946033240e+01 4.068896141e+00 5.042155230e+00 1.28 1.888970610e+01 2.910533005e+01 2.823339889e+01 1.875045154e+01 1.861119697e+01 -5.291694965e+00 1.691791976e+01 2.070564007e+01 4.389106758e+00 5.737952146e+00 1.30 2.017090042e+01 2.914097186e+01 2.903432592e+01 2.003406061e+01 1.989722080e+01 -4.666874607e+00 1.723272976e+01 2.176837998e+01 4.639192501e+00 6.333430863e+00 1.32 2.127282861e+01 2.905337519e+01 2.966282494e+01 2.113836697e+01 2.100390534e+01 -4.104088791e+00 1.744072743e+01 2.266160434e+01 4.825280843e+00 6.836143940e+00 1.34 2.220796987e+01 2.885443044e+01 3.013245902e+01 2.207585033e+01 2.194373080e+01 -3.599171008e+00 1.755137461e+01 2.339764012e+01 4.953092690e+00 7.253192660e+00 1.36 2.298812655e+01 2.855522801e+01 3.045598610e+01 2.285831355e+01 2.272850055e+01 -3.148183081e+00 1.757351347e+01 2.398812416e+01 5.027966004e+00 7.591251060e+00 1.38 2.362445623e+01 2.816610375e+01 3.064540045e+01 2.349691468e+01 2.336937314e+01 -2.747403869e+00 1.751540172e+01 2.444403674e+01 5.054878190e+00 7.856588833e+00 1.40 2.412750231e+01 2.769668215e+01 3.071197203e+01 2.400219763e+01 2.387689296e+01 -2.393318542e+00 1.738474591e+01 2.477573367e+01 5.038467271e+00 8.055093035e+00 1.42 2.450722327e+01 2.715591717e+01 3.066628396e+01 2.438412136e+01 2.426101945e+01 -2.082608377e+00 1.718873306e+01 2.499297694e+01 4.983051918e+00 8.192288683e+00 1.44 2.477302078e+01 2.655213114e+01 3.051826843e+01 2.465208800e+01 2.453115522e+01 -1.812140986e+00 1.693406056e+01 2.510496399e+01 4.892650287e+00 8.273358382e+00 1.46 2.493376638e+01 2.589305142e+01 3.027724070e+01 2.481496957e+01 2.469617276e+01 -1.578961065e+00 1.662696454e+01 2.512035567e+01 4.770997882e+00 8.303160881e+00 1.48 2.499782717e+01 2.518584539e+01 2.995193161e+01 2.488113364e+01 2.476444011e+01 -1.380281552e+00 1.627324667e+01 2.504730294e+01 4.621564450e+00 8.286248728e+00 1.50 2.497309035e+01 2.443715342e+01 2.955051847e+01 2.485846785e+01 2.474384536e+01 -1.213475193e+00 1.587829968e+01 2.489347240e+01 4.447569982e+00 8.226885051e+00 1.52 2.486698653e+01 2.365312022e+01 2.908065453e+01 2.475440328e+01 2.464182002e+01 -1.076066543e+00 1.544713133e+01 2.466607061e+01 4.251999805e+00 8.129059424e+00 1.54 2.468651218e+01 2.283942448e+01 2.854949697e+01 2.457593683e+01 2.446536148e+01 -9.657243073e-01 1.498438728e+01 2.437186732e+01 4.037618961e+00 7.996502982e+00 1.56 2.443825104e+01 2.200130696e+01 2.796373362e+01 2.432965269e+01 2.422105434e+01 -8.802540658e-01 1.449437275e+01 2.401721770e+01 3.806985559e+00 7.832702746e+00 1.58 2.412839451e+01 2.114359707e+01 2.732960832e+01 2.402174269e+01 2.391509087e+01 -8.175913487e-01 1.398107298e+01 2.360808341e+01 3.562463460e+00 7.640915187e+00 1.60 2.376276122e+01 2.027073807e+01 2.665294510e+01 2.365802589e+01 2.355329057e+01 -7.757950147e-01 1.344817232e+01 2.315005292e+01 3.306234298e+00 7.424179171e+00 1.62 2.334681567e+01 1.938681087e+01 2.593917117e+01 2.324396723e+01 2.314111878e+01 -7.530409692e-01 1.289907246e+01 2.264836073e+01 3.040308832e+00 7.185328453e+00 1.64 2.288568607e+01 1.849555655e+01 2.519333873e+01 2.278469529e+01 2.268370452e+01 -7.476161723e-01 1.233690970e+01 2.210790573e+01 2.766537649e+00 6.927003075e+00 1.66 2.238418131e+01 1.760039772e+01 2.442014587e+01 2.228501943e+01 2.218585754e+01 -7.579129094e-01 1.176457133e+01 2.153326876e+01 2.486621272e+00 6.651660180e+00 1.68 2.184680729e+01 1.670445863e+01 2.362395625e+01 2.174944590e+01 2.165208452e+01 -7.824251091e-01 1.118471105e+01 2.092872932e+01 2.202119616e+00 6.361584426e+00 1.70 2.127778232e+01 1.581058428e+01 2.280881796e+01 2.118219346e+01 2.108660461e+01 -8.197454951e-01 1.059976357e+01 2.029828144e+01 1.914461042e+00 6.058897895e+00 1.72 2.068105206e+01 1.492135836e+01 2.197848135e+01 2.058720814e+01 2.049336423e+01 -8.685560119e-01 1.001195838e+01 1.964564894e+01 1.624950734e+00 5.745569488e+00 1.74 2.006030353e+01 1.403912031e+01 2.113641601e+01 1.996817737e+01 1.987605120e+01 -9.276224544e-01 9.423332813e+00 1.897429985e+01 1.334778879e+00 5.423423802e+00 1.76 1.941897868e+01 1.316598140e+01 2.028582691e+01 1.932854346e+01 1.923810823e+01 -9.957901480e-01 8.835744327e+00 1.828746024e+01 1.045028263e+00 5.094149572e+00 1.78 1.876028721e+01 1.230383983e+01 1.942966972e+01 1.867151650e+01 1.858274579e+01 -1.071979831e+00 8.250882117e+00 1.758812735e+01 7.566812762e-01 4.759307653e+00 1.80 1.808721884e+01 1.145439512e+01 1.857066533e+01 1.800008659e+01 1.791295434e+01 -1.155183737e+00 7.670278076e+00 1.687908207e+01 4.706259022e-01 4.420338576e+00 1.82 1.740255503e+01 1.061916160e+01 1.771131368e+01 1.731703556e+01 1.723151609e+01 -1.244461834e+00 7.095317425e+00 1.616290092e+01 1.876625832e-01 4.078569726e+00 1.84 1.670888014e+01 9.799481150e+00 1.685390688e+01 1.662494813e+01 1.654101613e+01 -1.338938259e+00 6.527248659e+00 1.544196732e+01 -9.148931950e-02 3.735222113e+00 1.86 1.600859202e+01 8.996535750e+00 1.600054162e+01 1.592622253e+01 1.584385303e+01 -1.437797903e+00 5.967192190e+00 1.471848246e+01 -3.661856220e-01 3.391416598e+00 1.88 1.530391222e+01 8.211358862e+00 1.515313098e+01 1.522308064e+01 1.514224906e+01 -1.540283159e+00 5.416148974e+00 1.399447550e+01 -6.358523824e-01 3.048179966e+00 1.90 1.459689560e+01 7.444845327e+00 1.431341565e+01 1.451757769e+01 1.443825977e+01 -1.645690821e+00 4.875008703e+00 1.327181344e+01 -8.999811870e-01 2.706450955e+00 1.92 1.388943952e+01 6.697761389e+00 1.348297450e+01 1.381161138e+01 1.373378323e+01 -1.753369130e+00 4.344557528e+00 1.255221033e+01 -1.158124499e+00 2.367085714e+00 1.94 1.318329267e+01 5.970754181e+00 1.266323466e+01 1.310693074e+01 1.303056880e+01 -1.862714952e+00 3.825485336e+00 1.183723617e+01 -1.409891285e+00 2.030862952e+00 1.96 1.248006335e+01 5.264360649e+00 1.185548117e+01 1.240514441e+01 1.233022546e+01 -1.973171097e+00 3.318392589e+00 1.112832532e+01 -1.654943139e+00 1.698488792e+00 1.98 1.178122745e+01 4.579015944e+00 1.106086657e+01 1.170772861e+01 1.163422977e+01 -2.084223762e+00 2.823796775e+00 1.042678446e+01 -1.892992889e+00 1.370601378e+00 2.00 1.108813603e+01 3.915061318e+00 1.028041892e+01 1.101603473e+01 1.094393343e+01 -2.195400089e+00 2.342138471e+00 9.733800214e+00 -2.123799512e+00 1.047775228e+00 2.02 1.040202246e+01 3.272751575e+00 9.515049557e+00 1.033129647e+01 1.026057049e+01 -2.306265854e+00 1.873787042e+00 9.050446355e+00 -2.347162734e+00 7.305253350e-01 2.04 9.724009350e+00 2.652262554e+00 8.765560842e+00 9.654636762e+00 9.585264174e+00 -2.416423249e+00 1.419046007e+00 8.377690666e+00 -2.562919870e+00 4.193110651e-01 2.06 9.055115007e+00 2.053697368e+00 8.032653377e+00 8.987074219e+00 8.919033431e+00 -2.525508787e+00 9.781580715e-01 7.716401447e+00 -2.770942909e+00 1.145398228e-01 2.08 8.396259644e+00 1.477092115e+00 7.316932905e+00 8.329529370e+00 8.262799096e+00 -2.633191300e+00 5.513098657e-01 7.067353692e+00 -2.971135769e+00 -1.834294830e-01 2.10 7.748271279e+00 9.224216445e-01 6.618916816e+00 7.682830540e+00 7.617389801e+00 -2.739170034e+00 1.386363854e-01 6.431234952e+00 -3.163431725e+00 -4.742831573e-01 2.12 7.111891322e+00 3.896049530e-01 5.939040283e+00 7.047719443e+00 6.983547564e+00 -2.843172840e+00 -2.597748377e-01 5.808650897e+00 -3.347790999e+00 -7.577496331e-01 2.14 6.487779895e+00 -1.214897523e-01 5.277662071e+00 6.424856500e+00 6.361933104e+00 -2.944954457e+00 -6.438797397e-01 5.200130577e+00 -3.524199102e+00 -1.033596553e+00 2.16 5.876520892e+00 -6.110403204e-01 4.635070025e+00 5.814825899e+00 5.753130906e+00 -3.044294869e+00 -1.013673978e+00 4.606131409e+00 -3.692668439e+00 -1.301628012e+00 2.18 5.278626760e+00 -1.079266229e+00 4.011486238e+00 5.218140380e+00 5.157654000e+00 -3.140997760e+00 -1.369190092e+00 4.027043949e+00 -3.853233121e+00 -1.561681968e+00 2.20 4.694543065e+00 -1.526424446e+00 3.407071939e+00 4.635245796e+00 4.575948527e+00 -3.234889028e+00 -1.710501151e+00 3.463196660e+00 -4.005944939e+00 -1.813627788e+00 2.22 4.124652813e+00 -1.952805565e+00 2.821932105e+00 4.066525435e+00 4.008398057e+00 -3.325815391e+00 -2.037715446e+00 2.914860521e+00 -4.150871727e+00 -2.057363943e+00 2.24 3.569280537e+00 -2.358730202e+00 2.256119794e+00 3.512304112e+00 3.455327687e+00 -3.413643050e+00 -2.350966800e+00 2.382252382e+00 -4.288095842e+00 -2.292815837e+00 2.26 3.028696198e+00 -2.744545616e+00 1.709640330e+00 2.972852062e+00 2.917007926e+00 -3.498256385e+00 -2.650411863e+00 1.865538526e+00 -4.417712701e+00 -2.519935531e+00 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