# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Bonny-G-Terentyev-D-Pasianot-R-C-et-al--Fe-Ni-Cr # implementation = 2011--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Cr3Fe # 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 4.043691944e+03 nan nan 0.92 3.703839476e+03 nan nan 0.94 3.395306618e+03 nan nan 0.96 3.114783454e+03 nan nan 0.98 2.859452754e+03 nan nan 1.00 2.626624653e+03 3.755379305e+03 4.204076772e+03 1.02 2.413792612e+03 3.466816920e+03 3.885966250e+03 1.04 2.218815852e+03 3.202164269e+03 3.594087439e+03 1.06 2.039868158e+03 2.959443211e+03 3.326001551e+03 1.08 1.875281268e+03 2.736525030e+03 3.079432057e+03 1.10 1.723726523e+03 2.531336990e+03 2.852489856e+03 1.12 1.584037221e+03 2.342151380e+03 2.643664623e+03 1.14 1.455212923e+03 2.167499132e+03 2.451156389e+03 1.16 1.336582083e+03 2.006169092e+03 2.273064654e+03 1.18 1.227494650e+03 1.857105725e+03 2.107880745e+03 1.20 1.126914698e+03 1.719246192e+03 1.954669787e+03 1.22 1.033888805e+03 1.591469145e+03 1.812786911e+03 1.24 9.478029039e+02 1.472854321e+03 1.681452305e+03 1.26 8.681588561e+02 1.362620505e+03 1.559671906e+03 1.28 7.944086951e+02 1.260051992e+03 1.446531163e+03 1.30 7.260586274e+02 1.164524516e+03 1.341273727e+03 1.32 6.627290453e+02 1.075514429e+03 1.243277472e+03 1.34 6.040867448e+02 9.926445453e+02 1.152020423e+03 1.36 5.498682578e+02 9.156801988e+02 1.067012364e+03 1.38 4.998209403e+02 8.443287702e+02 9.877823190e+02 1.40 4.536009687e+02 7.780389812e+02 9.138716033e+02 1.42 4.108700288e+02 7.163012161e+02 8.448826761e+02 1.44 3.713376703e+02 6.587918180e+02 7.804509447e+02 1.46 3.347451999e+02 6.052223033e+02 7.202570211e+02 1.48 3.008557750e+02 5.553082230e+02 6.639991389e+02 1.50 2.694786567e+02 5.088094797e+02 6.114001526e+02 1.52 2.404276647e+02 4.654997631e+02 5.622482310e+02 1.54 2.134964870e+02 4.251467377e+02 5.163245122e+02 1.56 1.885019749e+02 3.875292011e+02 4.734260575e+02 1.58 1.652829698e+02 3.524679385e+02 4.334020347e+02 1.60 1.436936721e+02 3.198076641e+02 3.960651833e+02 1.62 1.236149458e+02 2.893724112e+02 3.612002530e+02 1.64 1.049390032e+02 2.609906631e+02 3.286302220e+02 1.66 8.755043913e+01 2.345424433e+02 2.982125425e+02 1.68 7.135321054e+01 2.099187473e+02 2.697999811e+02 1.70 5.628600470e+01 1.869781416e+02 2.432556111e+02 1.72 4.322135912e+01 1.655684893e+02 2.184633331e+02 1.74 3.301734364e+01 1.455559223e+02 1.953116917e+02 1.76 2.505268051e+01 1.268324623e+02 1.736795891e+02 1.78 1.882642301e+01 1.093094449e+02 1.534487569e+02 1.80 1.394847487e+01 9.291239824e+01 1.345192823e+02 1.82 1.011799557e+01 7.758172111e+01 1.168127720e+02 1.84 7.106356852e+00 6.325108894e+01 1.002436621e+02 1.86 4.738485649e+00 4.997610386e+01 8.471583783e+01 1.88 2.879263327e+00 3.897079749e+01 7.015602611e+01 1.90 1.423480848e+00 3.024792664e+01 5.653169029e+01 1.92 2.859595333e-01 2.333604949e+01 4.441536360e+01 1.94 -6.035042726e-01 1.785928240e+01 3.481012051e+01 1.96 -1.301501728e+00 1.351700996e+01 2.722721874e+01 1.98 -1.851945337e+00 1.006933394e+01 2.120689454e+01 2.00 -2.288553177e+00 7.324553298e+00 1.639818679e+01 2.02 -2.637034248e+00 5.130262515e+00 1.253685233e+01 2.04 -2.915590385e+00 3.371108586e+00 9.431169563e+00 2.06 -3.137971776e+00 1.957622007e+00 6.932466860e+00 2.08 -3.314724538e+00 8.193208229e-01 4.918180167e+00 2.10 -3.454105724e+00 -9.947188189e-02 3.287402659e+00 2.12 -3.562392212e+00 -8.424003222e-01 1.961202461e+00 2.14 -3.643773088e+00 -1.444409514e+00 8.790661540e-01 2.16 -3.701559379e+00 -1.933054937e+00 -5.620688343e-03 2.18 -3.739167976e+00 -2.330132927e+00 -7.298687344e-01 2.20 -3.760194522e+00 -2.652572557e+00 -1.323151483e+00 2.22 -3.767998121e+00 -2.913310693e+00 -1.809130067e+00 2.24 -3.765072196e+00 -3.122431417e+00 -2.207295835e+00 2.26 -3.752446657e+00 -3.287873051e+00 -2.533732930e+00 2.28 -3.730378105e+00 -3.416373163e+00 -2.801399452e+00 2.30 -3.699264071e+00 -3.514171594e+00 -3.020691450e+00 2.32 -3.660110552e+00 -3.587618095e+00 -3.199921264e+00 2.34 -3.614587323e+00 -3.643249454e+00 -3.346519395e+00 2.36 -3.564508007e+00 -3.686549362e+00 -3.467083096e+00 2.38 -3.511542432e+00 -3.720779997e+00 -3.566445503e+00 2.40 -3.457148340e+00 -3.747060780e+00 -3.647989202e+00 2.42 -3.402609253e+00 -3.765708823e+00 -3.714427692e+00 2.44 -3.348526425e+00 -3.777244551e+00 -3.767802098e+00 2.46 -3.295230624e+00 -3.782607807e+00 -3.809626391e+00 2.48 -3.243066673e+00 -3.782874238e+00 -3.841005165e+00 2.50 -3.192405967e+00 -3.778473854e+00 -3.862848689e+00 2.52 -3.143640529e+00 -3.769551526e+00 -3.875907932e+00 2.54 -3.096894179e+00 -3.756105649e+00 -3.880448895e+00 2.56 -3.051658923e+00 -3.738076830e+00 -3.876528835e+00 2.58 -3.007292166e+00 -3.715284083e+00 -3.864284642e+00 2.60 -2.963231072e+00 -3.687513583e+00 -3.843999923e+00 2.62 -2.919153544e+00 -3.654753341e+00 -3.816441214e+00 2.64 -2.874790910e+00 -3.617045005e+00 -3.782588682e+00 2.66 -2.829885030e+00 -3.574456186e+00 -3.743677068e+00 2.68 -2.784200806e+00 -3.527070612e+00 -3.701215075e+00 2.70 -2.737541433e+00 -3.474989383e+00 -3.656881831e+00 2.72 -2.689737018e+00 -3.418504904e+00 -3.612058342e+00 2.74 -2.640581287e+00 -3.358289998e+00 -3.567556565e+00 2.76 -2.589798323e+00 -3.295021694e+00 -3.523272636e+00 2.78 -2.537267953e+00 -3.229374918e+00 -3.478712642e+00 2.80 -2.483249920e+00 -3.162077963e+00 -3.433451999e+00 2.82 -2.428024557e+00 -3.093936833e+00 -3.387243751e+00 2.84 -2.371828259e+00 -3.025763845e+00 -3.339911371e+00 2.86 -2.314921964e+00 -2.958313572e+00 -3.291349394e+00 2.88 -2.257649196e+00 -2.892225224e+00 -3.241464042e+00 2.90 -2.200436386e+00 -2.828052739e+00 -3.190166595e+00 2.92 -2.143687514e+00 -2.766122639e+00 -3.137372944e+00 2.94 -2.087659594e+00 -2.706621836e+00 -3.083002630e+00 2.96 -2.032476642e+00 -2.649541114e+00 -3.026949840e+00 2.98 -1.978215285e+00 -2.594641755e+00 -2.968938248e+00 3.00 -1.925007082e+00 -2.541639632e+00 -2.908770981e+00 3.02 -1.872971767e+00 -2.490251632e+00 -2.846649783e+00 3.04 -1.822085434e+00 -2.440194714e+00 -2.782845214e+00 3.06 -1.772230910e+00 -2.391180308e+00 -2.717634318e+00 3.08 -1.723264370e+00 -2.342914219e+00 -2.651311834e+00 3.10 -1.675039004e+00 -2.295099618e+00 -2.584224181e+00 3.12 -1.627413152e+00 -2.247435959e+00 -2.516793206e+00 3.14 -1.580254692e+00 -2.199617817e+00 -2.449483430e+00 3.16 -1.533499066e+00 -2.151334150e+00 -2.382703855e+00 3.18 -1.487116203e+00 -2.102353023e+00 -2.316743080e+00 3.20 -1.441065811e+00 -2.052694414e+00 -2.251811052e+00 3.22 -1.395294665e+00 -2.002431726e+00 -2.188119736e+00 3.24 -1.349734920e+00 -1.951667269e+00 -2.125924089e+00 3.26 -1.304304014e+00 -1.900568669e+00 -2.065458248e+00 3.28 -1.258908327e+00 -1.849386056e+00 -2.006873111e+00 3.30 -1.213454221e+00 -1.798465684e+00 -1.950311912e+00 3.32 -1.167871498e+00 -1.748212907e+00 -1.895917752e+00 3.34 -1.122159549e+00 -1.699001912e+00 -1.843832612e+00 3.36 -1.076469201e+00 -1.651086233e+00 -1.794146537e+00 3.38 -1.031136014e+00 -1.604560213e+00 -1.746866468e+00 3.40 -9.866805517e-01 -1.559414879e+00 -1.701957057e+00 3.42 -9.437201227e-01 -1.515582561e+00 -1.659283683e+00 3.44 -9.028123349e-01 -1.473017479e+00 -1.618671230e+00 3.46 -8.642865900e-01 -1.431673857e+00 -1.579941985e+00 3.48 -8.281625517e-01 -1.391490894e+00 -1.542915497e+00 3.50 -7.942076498e-01 -1.352422029e+00 -1.507407866e+00 3.52 -7.620808494e-01 -1.314419728e+00 -1.473230876e+00 3.54 -7.314600453e-01 -1.277423535e+00 -1.440190942e+00 3.56 -7.021125839e-01 -1.241353845e+00 -1.408087864e+00 3.58 -6.739208248e-01 -1.206123682e+00 -1.376713428e+00 3.60 -6.468744116e-01 -1.171638913e+00 -1.345849953e+00 3.62 -6.210096809e-01 -1.137797400e+00 -1.315269084e+00 3.64 -5.963644020e-01 -1.104488790e+00 -1.284731372e+00 3.66 -5.729536125e-01 -1.071595743e+00 -1.253993901e+00 3.68 -5.507728592e-01 -1.038997918e+00 -1.222881067e+00 3.70 -5.298170314e-01 -1.006580574e+00 -1.191269854e+00 3.72 -5.100809886e-01 -9.742510196e-01 -1.159064237e+00 3.74 -4.915595727e-01 -9.419721559e-01 -1.126236921e+00 3.76 -4.742476108e-01 -9.097946885e-01 -1.092878212e+00 3.78 -4.581398591e-01 -8.778694057e-01 -1.059215616e+00 3.80 -4.432310539e-01 -8.464501403e-01 -1.025624772e+00 3.82 -4.295159999e-01 -8.158587140e-01 -9.925872712e-01 3.84 -4.169898358e-01 -7.864159399e-01 -9.605815090e-01 3.86 -4.056533556e-01 -7.583708884e-01 -9.299704531e-01 3.88 -3.954531205e-01 -7.318271691e-01 -9.008973649e-01 3.90 -3.862802709e-01 -7.067250295e-01 -8.732661985e-01 3.92 -3.780242350e-01 -6.828962686e-01 -8.468359583e-01 3.94 -3.705739209e-01 -6.601372007e-01 -8.213330920e-01 3.96 -3.638278050e-01 -6.382666422e-01 -7.965310048e-01 3.98 -3.577031126e-01 -6.171575603e-01 -7.722811284e-01 4.00 -3.521192474e-01 -5.967474094e-01 -7.484981061e-01 4.02 -3.469957251e-01 -5.770347364e-01 -7.251650349e-01 4.04 -3.422506489e-01 -5.580487543e-01 -7.023018031e-01 4.06 -3.378029492e-01 -5.398211918e-01 -6.799312505e-01 4.08 -3.335697032e-01 -5.223784283e-01 -6.580684101e-01 4.10 -3.294671175e-01 -5.057277828e-01 -6.367078730e-01 4.12 -3.254114627e-01 -4.898409786e-01 -6.158409057e-01 4.14 -3.213162464e-01 -4.746773695e-01 -5.954587879e-01 4.16 -3.170916739e-01 -4.601961918e-01 -5.755527556e-01 4.18 -3.126484538e-01 -4.463565984e-01 -5.561140123e-01 4.20 -3.078930214e-01 -4.331175669e-01 -5.371338466e-01 4.22 -3.027242477e-01 -4.204381509e-01 -5.186034567e-01 4.24 -2.970904738e-01 -4.082768169e-01 -5.005140495e-01 4.26 -2.909893245e-01 -3.965924425e-01 -4.828569362e-01 4.28 -2.844130349e-01 -3.853429376e-01 -4.656233055e-01 4.30 -2.773407279e-01 -3.744883463e-01 -4.488076186e-01 4.32 -2.697690563e-01 -3.639907988e-01 -4.324075517e-01 4.34 -2.617112582e-01 -3.538111843e-01 -4.164214075e-01 4.36 -2.532045555e-01 -3.439101846e-01 -4.008470310e-01 4.38 -2.442005389e-01 -3.342481857e-01 -3.856827346e-01 4.40 -2.350288173e-01 -3.247827592e-01 -3.709265935e-01 4.42 -2.261249658e-01 -3.154729047e-01 -3.565801830e-01 4.44 -2.178384412e-01 -3.062865497e-01 -3.426606531e-01 4.46 -2.103616472e-01 -2.971911271e-01 -3.291877042e-01 4.48 -2.037230470e-01 -2.881503905e-01 -3.161818451e-01 4.50 -1.976221112e-01 -2.791544651e-01 -3.036638829e-01 4.52 -1.918106896e-01 -2.702049837e-01 -2.916534761e-01 4.54 -1.860761962e-01 -2.613008548e-01 -2.801708844e-01 4.56 -1.803698012e-01 -2.524319280e-01 -2.692374069e-01 4.58 -1.746927686e-01 -2.435940605e-01 -2.588729386e-01 4.60 -1.690671269e-01 -2.347987912e-01 -2.490966995e-01 4.62 -1.635073700e-01 -2.260828441e-01 -2.399301413e-01 4.64 -1.580271217e-01 -2.174916348e-01 -2.313944314e-01 4.66 -1.527230538e-01 -2.090922763e-01 -2.235088253e-01 4.68 -1.474460067e-01 -2.011509730e-01 -2.162923958e-01 4.70 -1.418712874e-01 -1.939360907e-01 -2.097658319e-01 4.72 -1.356136844e-01 -1.876459469e-01 -2.039504405e-01 4.74 -1.282031468e-01 -1.823459218e-01 -1.988459150e-01 4.76 -1.190862560e-01 -1.779784010e-01 -1.944058682e-01 4.78 -1.077380118e-01 -1.744122841e-01 -1.905797142e-01 4.80 -9.460476113e-02 -1.714391241e-01 -1.873240034e-01 4.82 -8.099511050e-02 -1.689014964e-01 -1.845954870e-01 4.84 -6.833122341e-02 -1.666906585e-01 -1.823489544e-01 4.86 -5.771471249e-02 -1.647383711e-01 -1.805379851e-01 4.88 -4.962143946e-02 -1.629764891e-01 -1.790972735e-01 4.90 -4.391970192e-02 -1.612994092e-01 -1.779246420e-01 4.92 -4.012048045e-02 -1.597057017e-01 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