# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Chen-Y-Fang-J-Liao-X-et-al--W-Ta-He # implementation = 2021--Chen-Y--W-Ta-He--LAMMPS--ipr1 # composition = HeTa3 # 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 2022-12-14 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 1.631062780e+03 nan nan 0.92 1.453402221e+03 nan nan 0.94 1.296597498e+03 nan nan 0.96 1.157969761e+03 nan nan 0.98 1.035339313e+03 nan nan 1.00 9.268118970e+02 1.489163372e+03 1.745763942e+03 1.02 8.267439810e+02 1.335405355e+03 1.569018689e+03 1.04 7.379111287e+02 1.198147112e+03 1.411079441e+03 1.06 6.590283239e+02 1.076126202e+03 1.269835090e+03 1.08 5.892408854e+02 9.672912040e+02 1.143295473e+03 1.10 5.272118607e+02 8.700736697e+02 1.029894121e+03 1.12 4.717735593e+02 7.830868892e+02 9.282921805e+02 1.14 4.222383913e+02 7.052178683e+02 8.372096229e+02 1.16 3.780010330e+02 6.354210403e+02 7.555781253e+02 1.18 3.386731254e+02 5.728065230e+02 6.824365483e+02 1.20 3.035661018e+02 5.166053599e+02 6.165244478e+02 1.22 2.722181669e+02 4.661141362e+02 5.572255276e+02 1.24 2.442408528e+02 4.209928121e+02 5.038946944e+02 1.26 2.192547722e+02 3.803936256e+02 4.558674744e+02 1.28 1.969003867e+02 3.437767149e+02 4.125376363e+02 1.30 1.768583848e+02 3.107423727e+02 3.733751334e+02 1.32 1.588675325e+02 2.810568957e+02 3.381310070e+02 1.34 1.427416946e+02 2.542518249e+02 3.062624541e+02 1.36 1.283136589e+02 2.300280346e+02 2.774879657e+02 1.38 1.153762992e+02 2.081116577e+02 2.515255236e+02 1.40 1.037083128e+02 1.883095202e+02 2.280920700e+02 1.42 9.315987658e+01 1.704668141e+02 2.069780949e+02 1.44 8.366293740e+01 1.544062802e+02 1.879998874e+02 1.46 7.516243967e+01 1.399173415e+02 1.708296809e+02 1.48 6.754937034e+01 1.268069095e+02 1.552661253e+02 1.50 6.069889972e+01 1.149281236e+02 1.411088170e+02 1.52 5.450643920e+01 1.041612440e+02 1.281840826e+02 1.54 4.890268959e+01 9.439819784e+01 1.164016866e+02 1.56 4.383004698e+01 8.552700497e+01 1.057083417e+02 1.58 3.923750974e+01 7.743226081e+01 9.604216919e+01 1.60 3.507865359e+01 7.001328510e+01 8.728965376e+01 1.62 3.131092590e+01 6.320671122e+01 7.933366274e+01 1.64 2.796668381e+01 5.699337586e+01 7.207738325e+01 1.66 2.502520214e+01 5.136217639e+01 6.545293300e+01 1.68 2.231974913e+01 4.628540190e+01 5.940132271e+01 1.70 1.983732924e+01 4.170438984e+01 5.386794706e+01 1.72 1.756623842e+01 3.755826123e+01 4.880325585e+01 1.74 1.549465596e+01 3.383226736e+01 4.416440587e+01 1.76 1.360910323e+01 3.048635880e+01 3.991511561e+01 1.78 1.189700920e+01 2.742669169e+01 3.602499060e+01 1.80 1.034644688e+01 2.462705782e+01 3.246083737e+01 1.82 8.943918539e+00 2.206450296e+01 2.919006062e+01 1.84 7.675498010e+00 1.971886302e+01 2.618541540e+01 1.86 6.529171519e+00 1.757195514e+01 2.342607006e+01 1.88 5.493939751e+00 1.560893433e+01 2.090280679e+01 1.90 4.558993470e+00 1.381638203e+01 1.860806007e+01 1.92 3.713593384e+00 1.218248204e+01 1.653514585e+01 1.94 2.947523794e+00 1.069724998e+01 1.466929241e+01 1.96 2.251671395e+00 9.351907667e+00 1.298872969e+01 1.98 1.618279289e+00 8.137810615e+00 1.147284555e+01 2.00 1.043072068e+00 7.045244971e+00 1.010527315e+01 2.02 5.587273882e-01 6.157713990e+00 9.015484534e+00 2.04 1.162769376e-01 5.338922640e+00 8.004653048e+00 2.06 -2.862859496e-01 4.581499416e+00 7.066560754e+00 2.08 -6.566358459e-01 3.878823242e+00 6.195695829e+00 2.10 -1.004182215e+00 3.224933553e+00 5.386678166e+00 2.12 -1.338261825e+00 2.616331664e+00 4.634704182e+00 2.14 -1.666513536e+00 2.050769622e+00 3.935129404e+00 2.16 -1.985410305e+00 1.525991223e+00 3.283978665e+00 2.18 -2.286312650e+00 1.039225161e+00 2.677506860e+00 2.20 -2.560366087e+00 5.854978116e-01 2.112025230e+00 2.22 -2.799955368e+00 1.590592535e-01 1.583974901e+00 2.24 -3.007121962e+00 -2.445798329e-01 1.090713959e+00 2.26 -3.188402068e+00 -6.294468990e-01 6.299431517e-01 2.28 -3.350240587e+00 -9.964865869e-01 1.994198105e-01 2.30 -3.498709685e+00 -1.342822903e+00 -2.034766159e-01 2.32 -3.636470488e+00 -1.665329061e+00 -5.815725039e-01 2.34 -3.764076942e+00 -1.960945111e+00 -9.369118603e-01 2.36 -3.882004565e+00 -2.228171784e+00 -1.270799340e+00 2.38 -3.990794366e+00 -2.469924818e+00 -1.584479910e+00 2.40 -4.091077683e+00 -2.689943642e+00 -1.879222761e+00 2.42 -4.183442670e+00 -2.891729252e+00 -2.155997701e+00 2.44 -4.268320253e+00 -3.078032377e+00 -2.414701854e+00 2.46 -4.346072776e+00 -3.250052081e+00 -2.654855436e+00 2.48 -4.416620869e+00 -3.407940213e+00 -2.875997157e+00 2.50 -4.479513396e+00 -3.551745082e+00 -3.077777894e+00 2.52 -4.534472875e+00 -3.682017150e+00 -3.260672530e+00 2.54 -4.582083744e+00 -3.801281317e+00 -3.428141295e+00 2.56 -4.623156287e+00 -3.912557923e+00 -3.584395821e+00 2.58 -4.658332429e+00 -4.018897701e+00 -3.733588002e+00 2.60 -4.688229927e+00 -4.123431515e+00 -3.879811601e+00 2.62 -4.713076180e+00 -4.228166929e+00 -4.025620201e+00 2.64 -4.731880557e+00 -4.330760853e+00 -4.167443262e+00 2.66 -4.743802376e+00 -4.427790771e+00 -4.300177766e+00 2.68 -4.748049112e+00 -4.515811880e+00 -4.418736955e+00 2.70 -4.743812728e+00 -4.591359063e+00 -4.518078199e+00 2.72 -4.730585897e+00 -4.651833405e+00 -4.594633045e+00 2.74 -4.709237161e+00 -4.698336916e+00 -4.650582520e+00 2.76 -4.680958256e+00 -4.732840569e+00 -4.689662801e+00 2.78 -4.646917014e+00 -4.757305933e+00 -4.715623673e+00 2.80 -4.608155269e+00 -4.773855317e+00 -4.732167576e+00 2.82 -4.565380613e+00 -4.784449516e+00 -4.742524153e+00 2.84 -4.518686579e+00 -4.789652216e+00 -4.747827278e+00 2.86 -4.468015972e+00 -4.789688214e+00 -4.748590905e+00 2.88 -4.413386286e+00 -4.784771542e+00 -4.745318652e+00 2.90 -4.355096751e+00 -4.775143344e+00 -4.738520376e+00 2.92 -4.293511696e+00 -4.761164540e+00 -4.728713581e+00 2.94 -4.228999847e+00 -4.743220973e+00 -4.716423929e+00 2.96 -4.161908200e+00 -4.721714553e+00 -4.702184242e+00 2.98 -4.092492123e+00 -4.696984582e+00 -4.686523564e+00 3.00 -4.020991131e+00 -4.669333598e+00 -4.669962781e+00 3.02 -3.947647886e+00 -4.639010235e+00 -4.652915627e+00 3.04 -3.872654207e+00 -4.606058458e+00 -4.635369461e+00 3.06 -3.796191829e+00 -4.570535401e+00 -4.617203986e+00 3.08 -3.718447200e+00 -4.532578246e+00 -4.598293500e+00 3.10 -3.639618348e+00 -4.492339202e+00 -4.578516479e+00 3.12 -3.559915027e+00 -4.449953751e+00 -4.557719608e+00 3.14 -3.479568529e+00 -4.405435567e+00 -4.535598826e+00 3.16 -3.398829502e+00 -4.358719056e+00 -4.511809162e+00 3.18 -3.317957933e+00 -4.309724821e+00 -4.485994024e+00 3.20 -3.237214557e+00 -4.258366539e+00 -4.457784027e+00 3.22 -3.156813085e+00 -4.204580543e+00 -4.426879173e+00 3.24 -3.076974244e+00 -4.148511715e+00 -4.393296939e+00 3.26 -2.998027539e+00 -4.090358737e+00 -4.357137099e+00 3.28 -2.920194874e+00 -4.030316227e+00 -4.318511575e+00 3.30 -2.843613310e+00 -3.968575118e+00 -4.277527215e+00 3.32 -2.768350018e+00 -3.905340919e+00 -4.234276320e+00 3.34 -2.694475266e+00 -3.840835784e+00 -4.188844025e+00 3.36 -2.622062139e+00 -3.775277711e+00 -4.141358941e+00 3.38 -2.551179134e+00 -3.708879015e+00 -4.091962249e+00 3.40 -2.481889244e+00 -3.641834948e+00 -4.040784003e+00 3.42 -2.414243091e+00 -3.574284773e+00 -3.987916395e+00 3.44 -2.348259235e+00 -3.506236910e+00 -3.933335047e+00 3.46 -2.283932690e+00 -3.437822791e+00 -3.876976073e+00 3.48 -2.221241027e+00 -3.369025931e+00 -3.818762851e+00 3.50 -2.160151833e+00 -3.299803431e+00 -3.758618353e+00 3.52 -2.100640126e+00 -3.230102616e+00 -3.696499580e+00 3.54 -2.042725795e+00 -3.159990389e+00 -3.632526008e+00 3.56 -1.986417341e+00 -3.089566149e+00 -3.566860649e+00 3.58 -1.931715938e+00 -3.018931026e+00 -3.499668414e+00 3.60 -1.878609360e+00 -2.948188054e+00 -3.431116320e+00 3.62 -1.827061140e+00 -2.877433558e+00 -3.361360099e+00 3.64 -1.777018154e+00 -2.806730932e+00 -3.290500635e+00 3.66 -1.728415496e+00 -2.736135379e+00 -3.218625193e+00 3.68 -1.681178122e+00 -2.665699730e+00 -3.145823449e+00 3.70 -1.635220019e+00 -2.595479074e+00 -3.072183894e+00 3.72 -1.590443150e+00 -2.525533173e+00 -2.997789889e+00 3.74 -1.546736344e+00 -2.455928733e+00 -2.922734004e+00 3.76 -1.503974209e+00 -2.386724548e+00 -2.847114529e+00 3.78 -1.462019222e+00 -2.317976210e+00 -2.771034141e+00 3.80 -1.420724347e+00 -2.249741609e+00 -2.694600465e+00 3.82 -1.379927186e+00 -2.182087444e+00 -2.617935941e+00 3.84 -1.339453979e+00 -2.115110748e+00 -2.541206265e+00 3.86 -1.299172029e+00 -2.048920897e+00 -2.464593496e+00 3.88 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-1.260132808e+00 4.24 -6.214516268e-01 -1.009470850e+00 -1.207128676e+00 4.26 -5.932853748e-01 -9.666405315e-01 -1.155876395e+00 4.28 -5.657875824e-01 -9.251567864e-01 -1.106433996e+00 4.30 -5.389369060e-01 -8.850814010e-01 -1.058867375e+00 4.32 -5.137097151e-01 -8.464806644e-01 -1.013241392e+00 4.34 -4.906845737e-01 -8.093916510e-01 -9.695890228e-01 4.36 -4.703050341e-01 -7.738484378e-01 -9.279352385e-01 4.38 -4.527259110e-01 -7.399017712e-01 -8.883007764e-01 4.40 -4.361998488e-01 -7.075440282e-01 -8.507000039e-01 4.42 -4.196074782e-01 -6.768543438e-01 -8.151519798e-01 4.44 -4.024831769e-01 -6.478540043e-01 -7.816569033e-01 4.46 -3.847712112e-01 -6.201127975e-01 -7.502302489e-01 4.48 -3.666463911e-01 -5.940567571e-01 -7.208417314e-01 4.50 -3.483862679e-01 -5.700985228e-01 -6.934734319e-01 4.52 -3.302566499e-01 -5.484134647e-01 -6.680959254e-01 4.54 -3.124436242e-01 -5.290874608e-01 -6.445882255e-01 4.56 -2.953622991e-01 -5.120916549e-01 -6.228834324e-01 4.58 -2.792385385e-01 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