# 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 = Hf3Zr # 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 1.310845498e+02 nan nan 0.92 1.271822767e+02 nan nan 0.94 1.233076851e+02 nan nan 0.96 1.194664815e+02 nan nan 0.98 1.156638482e+02 1.401880481e+02 nan 1.00 1.119044754e+02 1.358632031e+02 nan 1.02 1.081925917e+02 1.316158296e+02 1.299104878e+02 1.04 1.045319939e+02 1.274467559e+02 1.259865864e+02 1.06 1.009260738e+02 1.233566558e+02 1.221345792e+02 1.08 9.737784471e+01 1.193460572e+02 1.183547787e+02 1.10 9.388996606e+01 1.154153509e+02 1.146473960e+02 1.12 9.046476673e+01 1.115647983e+02 1.110125466e+02 1.14 8.710426717e+01 1.077945396e+02 1.074502556e+02 1.16 8.381020035e+01 1.041046012e+02 1.039604637e+02 1.18 8.058403143e+01 1.004949023e+02 1.005430315e+02 1.20 7.742697653e+01 9.696526245e+01 9.719774463e+01 1.22 7.434002028e+01 9.351540768e+01 9.392431879e+01 1.24 7.132393252e+01 9.014497676e+01 9.072240374e+01 1.26 6.837928400e+01 8.685352723e+01 8.759158778e+01 1.28 6.550646121e+01 8.364054107e+01 8.453140190e+01 1.30 6.270568037e+01 8.050543011e+01 8.154132357e+01 1.32 5.997700053e+01 7.744754126e+01 7.862078062e+01 1.34 5.732033606e+01 7.446616138e+01 7.576915471e+01 1.36 5.473546832e+01 7.156052207e+01 7.298578486e+01 1.38 5.222205665e+01 6.872980406e+01 7.026997062e+01 1.40 4.977964876e+01 6.597314155e+01 6.762097527e+01 1.42 4.740769040e+01 6.328962624e+01 6.503802875e+01 1.44 4.510553456e+01 6.067831118e+01 6.252033055e+01 1.46 4.287245000e+01 5.813821442e+01 6.006705233e+01 1.48 4.070762937e+01 5.566832255e+01 5.767734058e+01 1.50 3.861019667e+01 5.326759394e+01 5.535031902e+01 1.52 3.657921443e+01 5.093496188e+01 5.308509096e+01 1.54 3.461369027e+01 4.866933755e+01 5.088074151e+01 1.56 3.271258311e+01 4.646961283e+01 4.873633967e+01 1.58 3.087480902e+01 4.433466293e+01 4.665094038e+01 1.60 2.909924658e+01 4.226334893e+01 4.462358635e+01 1.62 2.738474197e+01 4.025452009e+01 4.265330995e+01 1.64 2.573011366e+01 3.830701612e+01 4.073913481e+01 1.66 2.413415684e+01 3.641966930e+01 3.888007754e+01 1.68 2.259564748e+01 3.459130641e+01 3.707514916e+01 1.70 2.111334614e+01 3.282075062e+01 3.532335660e+01 1.72 1.968600150e+01 3.110682304e+01 3.362370405e+01 1.74 1.831235362e+01 2.944834457e+01 3.197519425e+01 1.76 1.699113688e+01 2.784413745e+01 3.037682968e+01 1.78 1.572108257e+01 2.629302671e+01 2.882761371e+01 1.80 1.450092182e+01 2.479384152e+01 2.732655169e+01 1.82 1.332938799e+01 2.334541641e+01 2.587265191e+01 1.84 1.220521890e+01 2.194659245e+01 2.446492661e+01 1.86 1.112715935e+01 2.059621833e+01 2.310239280e+01 1.88 1.009396294e+01 1.929315136e+01 2.178407310e+01 1.90 9.104393047e+00 1.803625840e+01 2.050899656e+01 1.92 8.157224312e+00 1.682441669e+01 1.927619928e+01 1.94 7.251244022e+00 1.565651469e+01 1.808472519e+01 1.96 6.385253401e+00 1.453145280e+01 1.693362655e+01 1.98 5.558068753e+00 1.344814415e+01 1.582196438e+01 2.00 4.768522491e+00 1.240551511e+01 1.474880915e+01 2.02 4.015464052e+00 1.140250575e+01 1.371324138e+01 2.04 3.297760720e+00 1.043807031e+01 1.271435205e+01 2.06 2.614298338e+00 9.511177718e+00 1.175124306e+01 2.08 1.963981938e+00 8.620811934e+00 1.082302753e+01 2.10 1.345736290e+00 7.765972344e+00 9.928830164e+00 2.12 7.585063602e-01 6.945674072e+00 9.067787579e+00 2.14 2.012577103e-01 6.158948254e+00 8.239048532e+00 2.16 -3.270231811e-01 5.404842277e+00 7.441774186e+00 2.18 -8.273286574e-01 4.682419987e+00 6.675138316e+00 2.20 -1.300629681e+00 3.990761854e+00 5.938327499e+00 2.22 -1.747875686e+00 3.328965113e+00 5.230541274e+00 2.24 -2.169994480e+00 2.696143867e+00 4.550992280e+00 2.26 -2.567892181e+00 2.091429212e+00 3.898906338e+00 2.28 -2.942453111e+00 1.513969542e+00 3.273522326e+00 2.30 -3.294539913e+00 9.629303561e-01 2.674092441e+00 2.32 -3.624993673e+00 4.374941179e-01 2.099882376e+00 2.34 -3.934634024e+00 -6.313975693e-02 1.550171352e+00 2.36 -4.224259273e+00 -5.397549328e-01 1.024252135e+00 2.38 -4.494646564e+00 -9.931182093e-01 5.214310262e-01 2.40 -4.746552061e+00 -1.423977940e+00 4.102785720e-02 2.42 -4.980711160e+00 -1.833059578e+00 -4.176240477e-01 2.44 -5.197838717e+00 -2.221071552e+00 -8.551779121e-01 2.46 -5.398629623e+00 -2.588707087e+00 -1.272273562e+00 2.48 -5.583778343e+00 -2.936644222e+00 -1.669537493e+00 2.50 -5.753953476e+00 -3.265545839e+00 -2.047582949e+00 2.52 -5.909644933e+00 -3.576059720e+00 -2.407010006e+00 2.54 -6.051533921e+00 -3.868818618e+00 -2.748405673e+00 2.56 -6.180207259e+00 -4.144440346e+00 -3.072343994e+00 2.58 -6.296235133e+00 -4.403527883e+00 -3.379386162e+00 2.60 -6.400171986e+00 -4.646669493e+00 -3.670080644e+00 2.62 -6.492577357e+00 -4.874438855e+00 -3.944963302e+00 2.64 -6.574015780e+00 -5.087395212e+00 -4.204557531e+00 2.66 -6.645031254e+00 -5.286083519e+00 -4.449374400e+00 2.68 -6.706146488e+00 -5.471028326e+00 -4.679912793e+00 2.70 -6.757863635e+00 -5.642723087e+00 -4.896659565e+00 2.72 -6.800664994e+00 -5.801647291e+00 -5.100089691e+00 2.74 -6.835013692e+00 -5.948270013e+00 -5.290666429e+00 2.76 -6.861350785e+00 -6.083050205e+00 -5.468841037e+00 2.78 -6.880069240e+00 -6.206441665e+00 -5.635046636e+00 2.80 -6.891533365e+00 -6.318891131e+00 -5.789700749e+00 2.82 -6.896096410e+00 -6.420833746e+00 -5.933211220e+00 2.84 -6.894164885e+00 -6.512693042e+00 -6.065976423e+00 2.86 -6.889780113e+00 -6.594881074e+00 -6.188385321e+00 2.88 -6.892321698e+00 -6.667798557e+00 -6.300817538e+00 2.90 -6.876402982e+00 -6.731835009e+00 -6.403643435e+00 2.92 -6.851528231e+00 -6.787368914e+00 -6.497224193e+00 2.94 -6.821633007e+00 -6.834767870e+00 -6.581911907e+00 2.96 -6.786998866e+00 -6.874388767e+00 -6.658049681e+00 2.98 -6.747897828e+00 -6.906577947e+00 -6.725971735e+00 3.00 -6.704592563e+00 -6.931671389e+00 -6.786003511e+00 3.02 -6.657336577e+00 -6.950411414e+00 -6.838461789e+00 3.04 -6.606374400e+00 -6.968381092e+00 -6.883654806e+00 3.06 -6.551941781e+00 -6.988005397e+00 -6.921882372e+00 3.08 -6.494265880e+00 -6.988172518e+00 -6.953435007e+00 3.10 -6.433565461e+00 -6.982475314e+00 -6.978576760e+00 3.12 -6.370051088e+00 -6.971445452e+00 -6.997549769e+00 3.14 -6.303925321e+00 -6.955331619e+00 -7.010591433e+00 3.16 -6.235382911e+00 -6.934376006e+00 -7.017934902e+00 3.18 -6.164611036e+00 -6.908814440e+00 -7.019809127e+00 3.20 -6.091791932e+00 -6.878882926e+00 -7.016448528e+00 3.22 -6.017104155e+00 -6.844820529e+00 -7.008097167e+00 3.24 -5.940718871e+00 -6.806859030e+00 -6.994993098e+00 3.26 -5.862799734e+00 -6.765222150e+00 -6.977367046e+00 3.28 -5.783503117e+00 -6.720125733e+00 -6.955442554e+00 3.30 -5.702978351e+00 -6.671777941e+00 -6.929436127e+00 3.32 -5.621367942e+00 -6.620379437e+00 -6.899557377e+00 3.34 -5.538807797e+00 -6.566123576e+00 -6.866009168e+00 3.36 -5.455427444e+00 -6.509196586e+00 -6.828987763e+00 3.38 -5.371350237e+00 -6.449777754e+00 -6.788682965e+00 3.40 -5.286693570e+00 -6.388039606e+00 -6.745278263e+00 3.42 -5.201569076e+00 -6.324148088e+00 -6.698950977e+00 3.44 -5.116082827e+00 -6.258262738e+00 -6.649872393e+00 3.46 -5.030335526e+00 -6.190536866e+00 -6.598207913e+00 3.48 -4.944422697e+00 -6.121117722e+00 -6.544352898e+00 3.50 -4.858434869e+00 -6.050146666e+00 -6.494363323e+00 3.52 -4.772457752e+00 -5.977759339e+00 -6.462048294e+00 3.54 -4.686572417e+00 -5.904085820e+00 -6.422047663e+00 3.56 -4.600855464e+00 -5.829250794e+00 -6.360260653e+00 3.58 -4.515379186e+00 -5.753373706e+00 -6.296728753e+00 3.60 -4.430211732e+00 -5.676568920e+00 -6.231580312e+00 3.62 -4.345417264e+00 -5.598945869e+00 -6.164938925e+00 3.64 -4.261056110e+00 -5.520609207e+00 -6.096923555e+00 3.66 -4.177184910e+00 -5.441658956e+00 -6.027648656e+00 3.68 -4.093856762e+00 -5.362190647e+00 -5.957224283e+00 3.70 -4.011121361e+00 -5.282295466e+00 -5.885756219e+00 3.72 -3.929025138e+00 -5.202060389e+00 -5.813346086e+00 3.74 -3.847611385e+00 -5.121568317e+00 -5.740091456e+00 3.76 -3.766920390e+00 -5.040898209e+00 -5.666085967e+00 3.78 -3.686989555e+00 -4.960125211e+00 -5.591419431e+00 3.80 -3.607853523e+00 -4.879320784e+00 -5.516177942e+00 3.82 -3.529544288e+00 -4.798552823e+00 -5.440443984e+00 3.84 -3.452091310e+00 -4.717885784e+00 -5.364296531e+00 3.86 -3.375521626e+00 -4.637380795e+00 -5.287811157e+00 3.88 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