# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-Cr-W # implementation = 2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr1 # composition = FeW3 # 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 3.295599844e+03 nan nan 0.88 3.031551970e+03 nan nan 0.90 2.790520377e+03 nan nan 0.92 2.570162771e+03 nan nan 0.94 2.368612875e+03 nan nan 0.96 2.184157343e+03 3.027756046e+03 3.344268901e+03 0.98 2.015111285e+03 2.808618149e+03 3.101999721e+03 1.00 1.859912640e+03 2.607226224e+03 2.879801150e+03 1.02 1.717249516e+03 2.421567768e+03 2.675707624e+03 1.04 1.585955113e+03 2.249941848e+03 2.487951091e+03 1.06 1.465049244e+03 2.090835746e+03 2.314838616e+03 1.08 1.353530714e+03 1.943137552e+03 2.155083110e+03 1.10 1.250494483e+03 1.805944823e+03 2.007473973e+03 1.12 1.155070886e+03 1.678353709e+03 1.870742944e+03 1.14 1.066592360e+03 1.559656941e+03 1.743768259e+03 1.16 9.845103366e+02 1.449180903e+03 1.625497128e+03 1.18 9.082475431e+02 1.346189154e+03 1.515058839e+03 1.20 8.373152654e+02 1.250111247e+03 1.411924156e+03 1.22 7.712052412e+02 1.160453045e+03 1.315613672e+03 1.24 7.095256824e+02 1.076841209e+03 1.225661021e+03 1.26 6.519736123e+02 9.989327612e+02 1.141489541e+03 1.28 5.983196266e+02 9.263478852e+02 1.062672112e+03 1.30 5.483459531e+02 8.587188560e+02 9.888286623e+02 1.32 5.018479572e+02 7.956648602e+02 9.195992883e+02 1.34 4.586363516e+02 7.368505994e+02 8.546410017e+02 1.36 4.185335553e+02 6.819687078e+02 7.936601765e+02 1.38 3.813743933e+02 6.307321320e+02 7.364452218e+02 1.40 3.469914924e+02 5.828707114e+02 6.828052718e+02 1.42 3.152015592e+02 5.381283202e+02 6.325699481e+02 1.44 2.858555881e+02 4.962700787e+02 5.855637252e+02 1.46 2.588174649e+02 4.571246155e+02 5.416165069e+02 1.48 2.339229770e+02 4.205489570e+02 5.005110329e+02 1.50 2.110362848e+02 3.864099950e+02 4.620764794e+02 1.52 1.900333891e+02 3.545765219e+02 4.261608266e+02 1.54 1.707963711e+02 3.249254556e+02 3.926155443e+02 1.56 1.532287673e+02 2.973418602e+02 3.612988170e+02 1.58 1.372390720e+02 2.717255667e+02 3.320788891e+02 1.60 1.227314659e+02 2.479763824e+02 3.048314814e+02 1.62 1.096091637e+02 2.259992153e+02 2.794514043e+02 1.64 9.777411730e+01 2.057000249e+02 2.558231963e+02 1.66 8.711453715e+01 1.869756634e+02 2.338193931e+02 1.68 7.753559181e+01 1.697372572e+02 2.133584575e+02 1.70 6.894638531e+01 1.538975968e+02 1.943650482e+02 1.72 6.126047299e+01 1.393346647e+02 1.767601981e+02 1.74 5.439616405e+01 1.259315525e+02 1.604714123e+02 1.76 4.823687595e+01 1.136034990e+02 1.454324772e+02 1.78 4.267297698e+01 1.022851490e+02 1.315779554e+02 1.80 3.761716034e+01 9.191120224e+01 1.188455425e+02 1.82 3.300881074e+01 8.241886147e+01 1.071760464e+02 1.84 2.881037611e+01 7.374766620e+01 9.651059256e+01 1.86 2.498566663e+01 6.584040374e+01 8.679165446e+01 1.88 2.149674896e+01 5.864225149e+01 7.796322262e+01 1.90 1.830996383e+01 5.209972401e+01 6.993682055e+01 1.92 1.540367747e+01 4.616110149e+01 6.263228005e+01 1.94 1.275857216e+01 4.077672264e+01 5.598371152e+01 1.96 1.035629667e+01 3.589709790e+01 4.992594092e+01 1.98 8.180020031e+00 3.147397474e+01 4.439589865e+01 2.00 6.215016805e+00 2.745623260e+01 3.933360576e+01 2.02 4.445477146e+00 2.377672638e+01 3.468321984e+01 2.04 2.856635252e+00 2.040695416e+01 3.041361389e+01 2.06 1.435037499e+00 1.732893837e+01 2.650093470e+01 2.08 1.677518121e-01 1.452550870e+01 2.292220913e+01 2.10 -9.576904416e-01 1.198004577e+01 1.965602585e+01 2.12 -1.953297231e+00 9.676438950e+00 1.668181746e+01 2.14 -2.830558965e+00 7.598819194e+00 1.397961665e+01 2.16 -3.600317022e+00 5.731189114e+00 1.152986161e+01 2.18 -4.272570291e+00 4.057819479e+00 9.313466067e+00 2.20 -4.856933066e+00 2.563324780e+00 7.311852546e+00 2.22 -5.361980578e+00 1.233359514e+00 5.508491951e+00 2.24 -5.795878441e+00 5.315457387e-02 3.887498062e+00 2.26 -6.167228875e+00 -9.935065528e-01 2.432272064e+00 2.28 -6.483780490e+00 -1.922631353e+00 1.127103992e+00 2.30 -6.752950110e+00 -2.750111022e+00 -4.327775237e-02 2.32 -6.981517086e+00 -3.487960688e+00 -1.099701454e+00 2.34 -7.174364237e+00 -4.143875443e+00 -2.055124272e+00 2.36 -7.335344929e+00 -4.725753204e+00 -2.915653806e+00 2.38 -7.465029538e+00 -5.241227320e+00 -3.687023663e+00 2.40 -7.566904180e+00 -5.697136507e+00 -4.374655376e+00 2.42 -7.645176833e+00 -6.098790297e+00 -4.983613055e+00 2.44 -7.703841807e+00 -6.450522191e+00 -5.518669642e+00 2.46 -7.746626378e+00 -6.756135925e+00 -5.984470705e+00 2.48 -7.776203467e+00 -7.019251248e+00 -6.386387064e+00 2.50 -7.793424457e+00 -7.243314631e+00 -6.730097841e+00 2.52 -7.798742702e+00 -7.431653516e+00 -7.021125024e+00 2.54 -7.792408802e+00 -7.587479712e+00 -7.264833820e+00 2.56 -7.774471212e+00 -7.713841979e+00 -7.464470843e+00 2.58 -7.744663935e+00 -7.813626024e+00 -7.622809482e+00 2.60 -7.702274859e+00 -7.889529093e+00 -7.744558213e+00 2.62 -7.646361455e+00 -7.944098198e+00 -7.834281977e+00 2.64 -7.575784053e+00 -7.979918439e+00 -7.896433752e+00 2.66 -7.489850575e+00 -7.999478259e+00 -7.935396709e+00 2.68 -7.396636771e+00 -8.005117802e+00 -7.955318260e+00 2.70 -7.299159521e+00 -7.998909864e+00 -7.959752406e+00 2.72 -7.197618688e+00 -7.980589876e+00 -7.952008000e+00 2.74 -7.092187881e+00 -7.951174205e+00 -7.935270794e+00 2.76 -6.983001107e+00 -7.912287241e+00 -7.912406511e+00 2.78 -6.870102703e+00 -7.864435953e+00 -7.884702285e+00 2.80 -6.753584220e+00 -7.807552081e+00 -7.852680063e+00 2.82 -6.633699234e+00 -7.741657347e+00 -7.816786676e+00 2.84 -6.510806356e+00 -7.670570627e+00 -7.777398891e+00 2.86 -6.385250870e+00 -7.596117331e+00 -7.734823519e+00 2.88 -6.257361312e+00 -7.518654846e+00 -7.689298010e+00 2.90 -6.127449348e+00 -7.438495844e+00 -7.641056501e+00 2.92 -5.995810024e+00 -7.355914723e+00 -7.590396188e+00 2.94 -5.862722004e+00 -7.271139836e+00 -7.537560532e+00 2.96 -5.728447743e+00 -7.184351693e+00 -7.482723604e+00 2.98 -5.593233691e+00 -7.095682968e+00 -7.425989748e+00 3.00 -5.457310514e+00 -7.005218521e+00 -7.367384154e+00 3.02 -5.320893352e+00 -6.912995404e+00 -7.306853522e+00 3.04 -5.184182110e+00 -6.818993645e+00 -7.244275842e+00 3.06 -5.047361784e+00 -6.723092116e+00 -7.179460963e+00 3.08 -4.910603138e+00 -6.625102821e+00 -7.112150741e+00 3.10 -4.774063999e+00 -6.524790028e+00 -7.042019172e+00 3.12 -4.637888874e+00 -6.421870366e+00 -6.968519914e+00 3.14 -4.502189792e+00 -6.316044960e+00 -6.889970298e+00 3.16 -4.366968239e+00 -6.207056124e+00 -6.805662128e+00 3.18 -4.232183101e+00 -6.094613819e+00 -6.715104523e+00 3.20 -4.097782404e+00 -5.978380500e+00 -6.617734641e+00 3.22 -3.963704273e+00 -5.857971135e+00 -6.512917636e+00 3.24 -3.829878027e+00 -5.732953129e+00 -6.399946504e+00 3.26 -3.696489619e+00 -5.603551182e+00 -6.279099011e+00 3.28 -3.565136213e+00 -5.473723722e+00 -6.156250421e+00 3.30 -3.436248576e+00 -5.344284581e+00 -6.032556745e+00 3.32 -3.310018797e+00 -5.215371566e+00 -5.908158507e+00 3.34 -3.186656133e+00 -5.087123590e+00 -5.783196706e+00 3.36 -3.066389161e+00 -4.959674479e+00 -5.657815397e+00 3.38 -2.949468098e+00 -4.833104031e+00 -5.532159910e+00 3.40 -2.836167213e+00 -4.707465036e+00 -5.406375599e+00 3.42 -2.726787262e+00 -4.582811937e+00 -5.280607844e+00 3.44 -2.621657770e+00 -4.459201344e+00 -5.155002043e+00 3.46 -2.521138447e+00 -4.336692357e+00 -5.029703612e+00 3.48 -2.425567525e+00 -4.215346940e+00 -4.904857982e+00 3.50 -2.335215384e+00 -4.095228879e+00 -4.780608383e+00 3.52 -2.250371847e+00 -3.976371819e+00 -4.657047147e+00 3.54 -2.171353182e+00 -3.858779840e+00 -4.534215699e+00 3.56 -2.098495097e+00 -3.742460586e+00 -4.412153252e+00 3.58 -2.032142072e+00 -3.627427501e+00 -4.290899013e+00 3.60 -1.972240667e+00 -3.513700700e+00 -4.170492174e+00 3.62 -1.914580138e+00 -3.401307952e+00 -4.050971909e+00 3.64 -1.857796186e+00 -3.290285801e+00 -3.932377359e+00 3.66 -1.801704801e+00 -3.180686431e+00 -3.814747628e+00 3.68 -1.746112523e+00 -3.072594603e+00 -3.698121766e+00 3.70 -1.690815472e+00 -2.966175323e+00 -3.582538757e+00 3.72 -1.635598014e+00 -2.861657362e+00 -3.468037501e+00 3.74 -1.580231367e+00 -2.759292004e+00 -3.354656796e+00 3.76 -1.524471869e+00 -2.659354194e+00 -3.242435340e+00 3.78 -1.468094751e+00 -2.562144512e+00 -3.131412066e+00 3.80 -1.410959215e+00 -2.467990686e+00 -3.021626009e+00 3.82 -1.353045517e+00 -2.376952439e+00 -2.913115977e+00 3.84 -1.294410394e+00 -2.287241832e+00 -2.805920499e+00 3.86 -1.235059711e+00 -2.198544806e+00 -2.700077762e+00 3.88 -1.176066443e+00 -2.110915467e+00 -2.595612382e+00 3.90 -1.107380924e+00 -2.024356217e+00 -2.492471626e+00 3.92 -1.045641626e+00 -1.938850362e+00 -2.390574333e+00 3.94 -9.961370417e-01 -1.854380437e+00 -2.289838536e+00 3.96 -9.501427283e-01 -1.770928079e+00 -2.190181319e+00 3.98 -9.041077636e-01 -1.688473778e+00 -2.091518586e+00 4.00 -8.580970443e-01 -1.606995561e+00 -1.993764759e+00 4.02 -8.121749212e-01 -1.526445228e+00 -1.896832384e+00 4.04 -7.664063002e-01 -1.446747024e+00 -1.800631624e+00 4.06 -7.208589726e-01 -1.367820970e+00 -1.705069547e+00 4.08 -6.755952872e-01 -1.289583212e+00 -1.610049157e+00 4.10 -6.306722015e-01 -1.211944835e+00 -1.515468145e+00 4.12 -5.861784725e-01 -1.134809272e+00 -1.421216873e+00 4.14 -5.421030006e-01 -1.058070708e+00 -1.327175870e+00 4.16 -4.982582882e-01 -9.816099161e-01 -1.233211577e+00 4.18 -4.540733025e-01 -9.052886664e-01 -1.139170362e+00 4.20 -4.135115227e-01 -8.289410870e-01 -1.044868698e+00 4.22 -3.781916057e-01 -7.523582902e-01 -9.501042863e-01 4.24 -3.369830807e-01 -6.747301457e-01 -8.547607719e-01 4.26 -2.828666250e-01 -5.992292957e-01 -7.587819804e-01 4.28 -2.173731118e-01 -5.270411212e-01 -6.619128523e-01 4.30 -1.526198091e-01 -4.416823544e-01 -5.658666102e-01 4.32 -9.688169952e-02 -3.445128090e-01 -4.765587659e-01 4.34 -5.364117561e-02 -2.307166143e-01 -3.423615601e-01 4.36 -2.355514330e-02 -1.308819017e-01 -1.976114399e-01 4.38 -5.986076978e-03 -6.984541293e-02 -1.049285179e-01 4.40 -9.718042720e-05 -4.782281656e-02 -7.173422484e-02 4.42 -2.423745761e-05 -4.439511152e-02 -6.659266728e-02 4.44 -1.745065342e-06 -4.093691169e-02 -6.140536754e-02 4.46 0.000000000e+00 -3.747646193e-02 -5.621469289e-02 4.48 0.000000000e+00 -3.404475646e-02 -5.106713470e-02 4.50 0.000000000e+00 -3.067278954e-02 -4.600918432e-02 4.52 0.000000000e+00 -2.739155541e-02 -4.108733311e-02 4.54 0.000000000e+00 -2.423204829e-02 -3.634807244e-02 4.56 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0.000000000e+00 -6.217292376e-05 -9.325938565e-05 4.94 0.000000000e+00 -1.842160704e-05 -2.763241057e-05 4.96 0.000000000e+00 -2.302700883e-06 -3.454051324e-06 4.98 0.000000000e+00 4.036120922e-12 6.054181383e-12 5.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 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