# 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 = Nb3Zr # 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 6.839639854e+02 nan nan 0.92 6.439059092e+02 nan nan 0.94 6.060319743e+02 nan nan 0.96 5.702287495e+02 nan nan 0.98 5.363884631e+02 7.027410894e+02 nan 1.00 5.044087308e+02 6.640783618e+02 nan 1.02 4.741922950e+02 6.274108313e+02 6.392918729e+02 1.04 4.456467771e+02 5.926397422e+02 6.057400184e+02 1.06 4.186844415e+02 5.596710648e+02 5.738268417e+02 1.08 3.932219704e+02 5.284152759e+02 5.434760848e+02 1.10 3.691802490e+02 4.987871485e+02 5.146149006e+02 1.12 3.464841612e+02 4.707055521e+02 4.871737052e+02 1.14 3.250623950e+02 4.440932612e+02 4.610860371e+02 1.16 3.048472564e+02 4.188767732e+02 4.362884215e+02 1.18 2.857744928e+02 3.949861336e+02 4.127202408e+02 1.20 2.677831247e+02 3.723547705e+02 3.903236106e+02 1.22 2.508152848e+02 3.509193356e+02 3.690432606e+02 1.24 2.348160654e+02 3.306195527e+02 3.488264206e+02 1.26 2.197333725e+02 3.113980737e+02 3.296227120e+02 1.28 2.055177877e+02 2.932003403e+02 3.113840424e+02 1.30 1.921224351e+02 2.759744529e+02 2.940645064e+02 1.32 1.795028567e+02 2.596710448e+02 2.776202892e+02 1.34 1.676168918e+02 2.442431625e+02 2.620095751e+02 1.36 1.564245630e+02 2.296461516e+02 2.471924597e+02 1.38 1.458879682e+02 2.158375479e+02 2.331308657e+02 1.40 1.359711767e+02 2.027769733e+02 2.197884623e+02 1.42 1.266401311e+02 1.904260369e+02 2.071305881e+02 1.44 1.178625534e+02 1.787482399e+02 1.951241776e+02 1.46 1.096078562e+02 1.677088863e+02 1.837376901e+02 1.48 1.018470574e+02 1.572749960e+02 1.729410424e+02 1.50 9.455269999e+01 1.474152234e+02 1.627055440e+02 1.52 8.769877494e+01 1.380997788e+02 1.530038350e+02 1.54 8.126064814e+01 1.293003540e+02 1.438098271e+02 1.56 7.521499089e+01 1.209900511e+02 1.350986466e+02 1.58 6.953971378e+01 1.131433150e+02 1.268465802e+02 1.60 6.421390371e+01 1.057358682e+02 1.190310231e+02 1.62 5.921776411e+01 9.874464960e+01 1.116304293e+02 1.64 5.453255793e+01 9.214775580e+01 1.046242640e+02 1.66 5.014055360e+01 8.592438476e+01 9.799295800e+01 1.68 4.602497349e+01 8.005478274e+01 9.171786442e+01 1.70 4.216994498e+01 7.452019331e+01 8.578121691e+01 1.72 3.856045396e+01 6.930280890e+01 8.016608986e+01 1.74 3.518230056e+01 6.438572461e+01 7.485636034e+01 1.76 3.202205712e+01 5.975289422e+01 6.983667166e+01 1.78 2.906702821e+01 5.538908820e+01 6.509239854e+01 1.80 2.630521268e+01 5.127985380e+01 6.060961380e+01 1.82 2.372526753e+01 4.741147696e+01 5.637505655e+01 1.84 2.131647361e+01 4.377094606e+01 5.237610167e+01 1.86 1.906870308e+01 4.034591737e+01 4.860073077e+01 1.88 1.697238842e+01 3.712468213e+01 4.503750432e+01 1.90 1.501849302e+01 3.409613525e+01 4.167553506e+01 1.92 1.319848328e+01 3.124974545e+01 3.850446255e+01 1.94 1.150430205e+01 2.857552683e+01 3.551442890e+01 1.96 9.928343474e+00 2.606401182e+01 3.269605554e+01 1.98 8.463429046e+00 2.370622541e+01 3.004042097e+01 2.00 7.102784922e+00 2.149366063e+01 2.753903962e+01 2.02 5.840020356e+00 1.941825516e+01 2.518384153e+01 2.04 4.669107240e+00 1.747236916e+01 2.296715303e+01 2.06 3.584360691e+00 1.564876403e+01 2.088167819e+01 2.08 2.580420614e+00 1.394058236e+01 1.892048120e+01 2.10 1.652234224e+00 1.234132867e+01 1.707696943e+01 2.12 7.950394513e-01 1.084485125e+01 1.534487739e+01 2.14 4.349205425e-03 9.445324758e+00 1.371825125e+01 2.16 -7.240635529e-01 8.137233709e+00 1.219143417e+01 2.18 -1.394179969e+00 6.915356782e+00 1.075905227e+01 2.20 -2.009748722e+00 5.774751866e+00 9.416001212e+00 2.22 -2.574298752e+00 4.710741834e+00 8.157433389e+00 2.24 -3.091151331e+00 3.718901041e+00 6.978745723e+00 2.26 -3.563431501e+00 2.795042446e+00 5.875567988e+00 2.28 -3.994078920e+00 1.935205391e+00 4.843751682e+00 2.30 -4.385858136e+00 1.135643977e+00 3.879359405e+00 2.32 -4.741368321e+00 3.928159982e-01 2.978654707e+00 2.34 -5.063052501e+00 -2.966275624e-01 2.138092424e+00 2.36 -5.353206291e+00 -9.358525225e-01 1.354309440e+00 2.38 -5.613986171e+00 -1.527851005e+00 6.241158744e-01 2.40 -5.847417325e+00 -2.075450457e+00 -5.551331005e-02 2.42 -6.055401063e+00 -2.581322229e+00 -6.874463306e-01 2.44 -6.239721846e+00 -3.047989730e+00 -1.274402230e+00 2.46 -6.402053935e+00 -3.477836164e+00 -1.818958159e+00 2.48 -6.543967689e+00 -3.873111893e+00 -2.323556336e+00 2.50 -6.666935517e+00 -4.235941424e+00 -2.790510674e+00 2.52 -6.772337519e+00 -4.568330045e+00 -3.222013096e+00 2.54 -6.861466810e+00 -4.872170133e+00 -3.620139569e+00 2.56 -6.935534567e+00 -5.149247135e+00 -3.986855837e+00 2.58 -6.995674797e+00 -5.401245426e+00 -4.324022899e+00 2.60 -7.042948840e+00 -5.629766743e+00 -4.633402225e+00 2.62 -7.078349639e+00 -5.836342365e+00 -4.916660727e+00 2.64 -7.102805760e+00 -6.022415018e+00 -5.175375491e+00 2.66 -7.117185198e+00 -6.189341489e+00 -5.411038293e+00 2.68 -7.122313486e+00 -6.338397429e+00 -5.625059892e+00 2.70 -7.119005825e+00 -6.470781898e+00 -5.818774125e+00 2.72 -7.108027977e+00 -6.587621674e+00 -5.993441810e+00 2.74 -7.090089880e+00 -6.689975327e+00 -6.150254445e+00 2.76 -7.065849257e+00 -6.778837080e+00 -6.290337758e+00 2.78 -7.035915001e+00 -6.855140460e+00 -6.414755059e+00 2.80 -7.000850355e+00 -6.919761758e+00 -6.524510446e+00 2.82 -6.961175910e+00 -6.973523302e+00 -6.620551857e+00 2.84 -6.917372872e+00 -7.017196546e+00 -6.703773967e+00 2.86 -6.869909525e+00 -7.051505005e+00 -6.775020944e+00 2.88 -6.819248749e+00 -7.077127018e+00 -6.835089085e+00 2.90 -6.765600697e+00 -7.094698372e+00 -6.884729302e+00 2.92 -6.709376497e+00 -7.104814775e+00 -6.924649507e+00 2.94 -6.650917405e+00 -7.108034197e+00 -6.955516866e+00 2.96 -6.590515487e+00 -7.104879081e+00 -6.977959947e+00 2.98 -6.528438479e+00 -7.095838756e+00 -6.992571244e+00 3.00 -6.464931493e+00 -7.081384543e+00 -6.999928818e+00 3.02 -6.400218620e+00 -7.061976998e+00 -7.000602282e+00 3.04 -6.334504428e+00 -7.038075805e+00 -6.995126512e+00 3.06 -6.267975366e+00 -7.010089512e+00 -6.984001642e+00 3.08 -6.200801079e+00 -6.978258690e+00 -6.967695064e+00 3.10 -6.133135644e+00 -6.943009638e+00 -6.946643328e+00 3.12 -6.065118720e+00 -6.904663275e+00 -6.921253939e+00 3.14 -5.996876627e+00 -6.863515875e+00 -6.891907058e+00 3.16 -5.928523357e+00 -6.819842206e+00 -6.858957115e+00 3.18 -5.860161512e+00 -6.773896904e+00 -6.822734333e+00 3.20 -5.791883191e+00 -6.725915775e+00 -6.783546175e+00 3.22 -5.723770806e+00 -6.676117015e+00 -6.741678705e+00 3.24 -5.655897855e+00 -6.624702358e+00 -6.697397887e+00 3.26 -5.588329632e+00 -6.571858158e+00 -6.650950800e+00 3.28 -5.521123897e+00 -6.517756411e+00 -6.602566797e+00 3.30 -5.454331499e+00 -6.462555707e+00 -6.552458598e+00 3.32 -5.387996950e+00 -6.406402136e+00 -6.500823319e+00 3.34 -5.322158970e+00 -6.349430126e+00 -6.447843447e+00 3.36 -5.256850979e+00 -6.291763248e+00 -6.393687763e+00 3.38 -5.192101571e+00 -6.233514953e+00 -6.338512207e+00 3.40 -5.127934940e+00 -6.174789277e+00 -6.282460703e+00 3.42 -5.064371282e+00 -6.115681502e+00 -6.225665926e+00 3.44 -5.001427167e+00 -6.056278767e+00 -6.168250041e+00 3.46 -4.939115885e+00 -5.996660650e+00 -6.110325381e+00 3.48 -4.877447761e+00 -5.936899710e+00 -6.051941447e+00 3.50 -4.816430453e+00 -5.877061996e+00 -5.991879505e+00 3.52 -4.756069221e+00 -5.817207523e+00 -5.927068513e+00 3.54 -4.696367181e+00 -5.757390718e+00 -5.863351217e+00 3.56 -4.637325535e+00 -5.697660833e+00 -5.804535548e+00 3.58 -4.578943784e+00 -5.638062344e+00 -5.745709692e+00 3.60 -4.521219925e+00 -5.578635307e+00 -5.686933125e+00 3.62 -4.464150631e+00 -5.519415705e+00 -5.628259771e+00 3.64 -4.407731417e+00 -5.460435761e+00 -5.569738396e+00 3.66 -4.351956788e+00 -5.401724242e+00 -5.511412981e+00 3.68 -4.296820384e+00 -5.343306729e+00 -5.453323071e+00 3.70 -4.242315099e+00 -5.285205882e+00 -5.395504105e+00 3.72 -4.188433201e+00 -5.227441674e+00 -5.337987723e+00 3.74 -4.135166438e+00 -5.170031622e+00 -5.280802053e+00 3.76 -4.082506129e+00 -5.112990993e+00 -5.223971985e+00 3.78 -4.030443250e+00 -5.056332994e+00 -5.167519420e+00 3.80 -3.978968520e+00 -5.000068961e+00 -5.111463511e+00 3.82 -3.928072460e+00 -4.944208518e+00 -5.055820882e+00 3.84 -3.877745464e+00 -4.888759738e+00 -5.000605835e+00 3.86 -3.827977853e+00 -4.833729285e+00 -4.945830546e+00 3.88 -3.778759925e+00 -4.779122546e+00 -4.891505243e+00 3.90 -3.730082001e+00 -4.724943757e+00 -4.837638377e+00 3.92 -3.681934463e+00 -4.671196116e+00 -4.784236775e+00 3.94 -3.634307790e+00 -4.617881888e+00 -4.731305792e+00 3.96 -3.587192588e+00 -4.565002505e+00 -4.678849443e+00 3.98 -3.540579617e+00 -4.512558650e+00 -4.626870531e+00 4.00 -3.494459811e+00 -4.460550346e+00 -4.575370766e+00 4.02 -3.446873000e+00 -4.408977027e+00 -4.524350871e+00 4.04 -3.370950471e+00 -4.357837611e+00 -4.473810687e+00 4.06 -3.197775740e+00 -4.307130560e+00 -4.423749264e+00 4.08 -2.931064461e+00 -4.256853942e+00 -4.374164949e+00 4.10 -2.888836092e+00 -4.207005485e+00 -4.325055468e+00 4.12 -2.854012097e+00 -4.157582621e+00 -4.276417995e+00 4.14 -2.819429633e+00 -4.108582533e+00 -4.228249227e+00 4.16 -2.785085128e+00 -4.060002199e+00 -4.180545442e+00 4.18 -2.750975350e+00 -4.011838421e+00 -4.133302559e+00 4.20 -2.717097391e+00 -3.964087865e+00 -4.086516190e+00 4.22 -2.683448659e+00 -3.916747086e+00 -4.040181691e+00 4.24 -2.650026858e+00 -3.869812556e+00 -3.994294203e+00 4.26 -2.616829981e+00 -3.820988551e+00 -3.948848694e+00 4.28 -2.583856291e+00 -3.723169345e+00 -3.903839998e+00 4.30 -2.551104312e+00 -3.440532329e+00 -3.859262845e+00 4.32 -2.518572811e+00 -2.900303273e+00 -3.815111896e+00 4.34 -2.486260788e+00 -2.701423485e+00 -3.771381765e+00 4.36 -2.454167460e+00 -2.666778525e+00 -3.728067048e+00 4.38 -2.422292249e+00 -2.632552693e+00 -3.685162345e+00 4.40 -2.386202878e+00 -2.598737620e+00 -3.642662277e+00 4.42 -2.265951559e+00 -2.565325096e+00 -3.600561507e+00 4.44 -1.855592577e+00 -2.532307081e+00 -3.558854753e+00 4.46 -1.070292057e+00 -2.499675708e+00 -3.517536805e+00 4.48 -4.750309967e-01 -2.467423288e+00 -3.476602532e+00 4.50 -4.629812996e-01 -2.435542310e+00 -3.436046898e+00 4.52 -4.512073454e-01 -2.404025449e+00 -3.395864969e+00 4.54 -4.397041218e-01 -2.372865566e+00 -3.356051917e+00 4.56 -4.284666451e-01 -2.342055706e+00 -3.316603033e+00 4.58 -4.174899641e-01 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