# 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--ipr2 # composition = Fe3Ni # 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 8.782453213e+03 nan nan 0.92 8.036814049e+03 nan nan 0.94 7.360196929e+03 nan nan 0.96 6.744961008e+03 nan nan 0.98 6.185485743e+03 nan nan 1.00 5.676631041e+03 8.146525782e+03 9.130741829e+03 1.02 5.210905091e+03 7.514415264e+03 8.434373747e+03 1.04 4.783883671e+03 6.935665884e+03 7.794021723e+03 1.06 4.393940600e+03 6.404632612e+03 7.205112553e+03 1.08 4.037358705e+03 5.916132759e+03 6.665634293e+03 1.10 3.709528174e+03 5.465504160e+03 6.170727795e+03 1.12 3.407776570e+03 5.051094652e+03 5.715365463e+03 1.14 3.130546751e+03 4.671348402e+03 5.295480434e+03 1.16 2.875621295e+03 4.322052511e+03 4.907438895e+03 1.18 2.640171914e+03 3.999505469e+03 4.548418517e+03 1.20 2.421960319e+03 3.701243575e+03 4.215705611e+03 1.22 2.219383913e+03 3.424637950e+03 3.907549130e+03 1.24 2.031733328e+03 3.167431993e+03 3.622154992e+03 1.26 1.858851712e+03 2.928052710e+03 3.357170947e+03 1.28 1.699677596e+03 2.705715290e+03 3.111303597e+03 1.30 1.552562369e+03 2.499611690e+03 2.883636130e+03 1.32 1.416029036e+03 2.308029946e+03 2.672262673e+03 1.34 1.289029928e+03 2.129557054e+03 2.475310147e+03 1.36 1.171055817e+03 1.963791078e+03 2.291567743e+03 1.38 1.061759032e+03 1.810207468e+03 2.119963595e+03 1.40 9.607441910e+02 1.667400490e+03 1.959306158e+03 1.42 8.675832606e+02 1.533967130e+03 1.808686270e+03 1.44 7.814879368e+02 1.408990879e+03 1.667903617e+03 1.46 7.015677127e+02 1.291846314e+03 1.537213599e+03 1.48 6.271912612e+02 1.182247971e+03 1.416094349e+03 1.50 5.579385503e+02 1.080175500e+03 1.303216961e+03 1.52 4.934304261e+02 9.854502252e+02 1.197525884e+03 1.54 4.332824301e+02 8.976159606e+02 1.098461059e+03 1.56 3.771344028e+02 8.159454495e+02 1.005694388e+03 1.58 3.246503071e+02 7.396904876e+02 9.189594013e+02 1.60 2.755446692e+02 6.683118048e+02 8.378269721e+02 1.62 2.296450895e+02 6.014466319e+02 7.617526697e+02 1.64 1.868689235e+02 5.388213619e+02 6.902637259e+02 1.66 1.470542809e+02 4.802579866e+02 6.230034504e+02 1.68 1.119915937e+02 4.255695859e+02 5.597170159e+02 1.70 8.492198511e+01 3.744586492e+02 5.003304644e+02 1.72 6.417763045e+01 3.265864563e+02 4.449063372e+02 1.74 4.829171003e+01 2.816664283e+02 3.933442428e+02 1.76 3.608617026e+01 2.394778781e+02 3.452489979e+02 1.78 2.667191090e+01 1.998332783e+02 3.001690498e+02 1.80 1.939680241e+01 1.625607583e+02 2.577867745e+02 1.82 1.377628982e+01 1.277444699e+02 2.179032798e+02 1.84 9.441682512e+00 9.898045324e+01 1.803374987e+02 1.86 6.110400929e+00 7.632491000e+01 1.449150118e+02 1.88 3.564235244e+00 5.850520695e+01 1.131267639e+02 1.90 1.631796354e+00 4.453075642e+01 8.794393743e+01 1.92 1.751353840e-01 3.361453351e+01 6.821584530e+01 1.94 -9.175191735e-01 2.511406170e+01 5.280107987e+01 1.96 -1.732229427e+00 1.851019996e+01 4.072041886e+01 1.98 -2.332240846e+00 1.339802402e+01 3.119952885e+01 2.00 -2.765052522e+00 9.455555612e+00 2.366133471e+01 2.02 -3.072963520e+00 6.410829042e+00 1.767621808e+01 2.04 -3.295489465e+00 4.042091538e+00 1.292515878e+01 2.06 -3.467194988e+00 2.181518298e+00 9.159464401e+00 2.08 -3.609368716e+00 7.104511493e-01 6.179789311e+00 2.10 -3.729383192e+00 -4.558570969e-01 3.826587989e+00 2.12 -3.828537167e+00 -1.379922578e+00 1.974674757e+00 2.14 -3.907733803e+00 -2.110086465e+00 5.263989651e-01 2.16 -3.969613049e+00 -2.684146677e+00 -5.961927625e-01 2.18 -4.017036201e+00 -3.131614585e+00 -1.458920720e+00 2.20 -4.052230542e+00 -3.476108592e+00 -2.120404652e+00 2.22 -4.076959006e+00 -3.736195934e+00 -2.632259974e+00 2.24 -4.092657224e+00 -3.926253747e+00 -3.035131919e+00 2.26 -4.100537600e+00 -4.057654941e+00 -3.355691611e+00 2.28 -4.101662921e+00 -4.140116644e+00 -3.609832210e+00 2.30 -4.096956263e+00 -4.183760943e+00 -3.808585042e+00 2.32 -4.086872813e+00 -4.200334162e+00 -3.961738610e+00 2.34 -4.071909637e+00 -4.202561118e+00 -4.078392321e+00 2.36 -4.052635412e+00 -4.201106677e+00 -4.166166667e+00 2.38 -4.029637579e+00 -4.201008554e+00 -4.231258707e+00 2.40 -4.003541158e+00 -4.201854156e+00 -4.278483403e+00 2.42 -3.974948096e+00 -4.201363167e+00 -4.311934147e+00 2.44 -3.944200408e+00 -4.197534383e+00 -4.334133446e+00 2.46 -3.911338417e+00 -4.189727580e+00 -4.346715252e+00 2.48 -3.876226767e+00 -4.178266850e+00 -4.350963601e+00 2.50 -3.838768380e+00 -4.163538511e+00 -4.347899290e+00 2.52 -3.798869329e+00 -4.145853273e+00 -4.338269425e+00 2.54 -3.756362887e+00 -4.125342090e+00 -4.322394025e+00 2.56 -3.711244729e+00 -4.102098540e+00 -4.300405058e+00 2.58 -3.663716997e+00 -4.076231931e+00 -4.272357618e+00 2.60 -3.614021555e+00 -4.047871694e+00 -4.238302749e+00 2.62 -3.562427042e+00 -4.017147034e+00 -4.198386819e+00 2.64 -3.509228118e+00 -3.984202228e+00 -4.153081760e+00 2.66 -3.454765657e+00 -3.949213356e+00 -4.103679413e+00 2.68 -3.399426724e+00 -3.912376770e+00 -4.052305147e+00 2.70 -3.343638588e+00 -3.873884405e+00 -4.001585982e+00 2.72 -3.287858607e+00 -3.834034279e+00 -3.953817992e+00 2.74 -3.232534652e+00 -3.793120532e+00 -3.909974393e+00 2.76 -3.178072842e+00 -3.751329317e+00 -3.869496791e+00 2.78 -3.124789454e+00 -3.708858312e+00 -3.831172944e+00 2.80 -3.072802656e+00 -3.665928171e+00 -3.793949468e+00 2.82 -3.021861566e+00 -3.622725077e+00 -3.757226106e+00 2.84 -2.971558253e+00 -3.579230235e+00 -3.720592622e+00 2.86 -2.921437604e+00 -3.535390841e+00 -3.683857887e+00 2.88 -2.871013263e+00 -3.491169631e+00 -3.646869874e+00 2.90 -2.819752494e+00 -3.446538603e+00 -3.609495542e+00 2.92 -2.767062078e+00 -3.401478251e+00 -3.571620246e+00 2.94 -2.712276034e+00 -3.355978534e+00 -3.533146174e+00 2.96 -2.654651306e+00 -3.310019478e+00 -3.493990795e+00 2.98 -2.593383391e+00 -3.263443932e+00 -3.454085296e+00 3.00 -2.527657689e+00 -3.216090443e+00 -3.413372061e+00 3.02 -2.456754314e+00 -3.167852654e+00 -3.371794943e+00 3.04 -2.380272236e+00 -3.118622473e+00 -3.329301950e+00 3.06 -2.298579908e+00 -3.068281892e+00 -3.285849625e+00 3.08 -2.213105727e+00 -3.016693977e+00 -3.241403141e+00 3.10 -2.126579570e+00 -2.963671239e+00 -3.195902616e+00 3.12 -2.042596651e+00 -2.908984832e+00 -3.149291062e+00 3.14 -1.964467240e+00 -2.852452014e+00 -3.101648609e+00 3.16 -1.893946953e+00 -2.793880551e+00 -3.053088605e+00 3.18 -1.830733548e+00 -2.733066639e+00 -3.003711372e+00 3.20 -1.773021820e+00 -2.669839964e+00 -2.953604594e+00 3.22 -1.718532368e+00 -2.604158190e+00 -2.902854443e+00 3.24 -1.665311740e+00 -2.536305799e+00 -2.851553853e+00 3.26 -1.612065005e+00 -2.467042560e+00 -2.799803345e+00 3.28 -1.558156757e+00 -2.397660790e+00 -2.747705727e+00 3.30 -1.503297743e+00 -2.329869751e+00 -2.695363229e+00 3.32 -1.447181343e+00 -2.265361758e+00 -2.642876380e+00 3.34 -1.389496586e+00 -2.205336785e+00 -2.590342772e+00 3.36 -1.330042565e+00 -2.150116232e+00 -2.537855611e+00 3.38 -1.268908015e+00 -2.099164952e+00 -2.485501975e+00 3.40 -1.206665495e+00 -2.051469432e+00 -2.433360702e+00 3.42 -1.144358118e+00 -2.005934979e+00 -2.381449380e+00 3.44 -1.083473225e+00 -1.961561050e+00 -2.329575072e+00 3.46 -1.025663445e+00 -1.917677497e+00 -2.277563121e+00 3.48 -9.748964307e-01 -1.873946204e+00 -2.225287741e+00 3.50 -9.152867054e-01 -1.830169413e+00 -2.172596604e+00 3.52 -8.715931956e-01 -1.786131883e+00 -2.119301085e+00 3.54 -8.441094697e-01 -1.741580174e+00 -2.065165479e+00 3.56 -8.231329525e-01 -1.696213302e+00 -2.009895137e+00 3.58 -8.037364455e-01 -1.649671796e+00 -1.953122721e+00 3.60 -7.843054245e-01 -1.601528673e+00 -1.894393161e+00 3.62 -7.644379539e-01 -1.551317622e+00 -1.833149159e+00 3.64 -7.437704351e-01 -1.498514542e+00 -1.768721264e+00 3.66 -7.219124043e-01 -1.442508219e+00 -1.700330251e+00 3.68 -6.984620171e-01 -1.382621871e+00 -1.627115199e+00 3.70 -6.730394620e-01 -1.318172043e+00 -1.548207800e+00 3.72 -6.453612137e-01 -1.248599042e+00 -1.462901148e+00 3.74 -6.154242099e-01 -1.173701280e+00 -1.370962213e+00 3.76 -5.835670263e-01 -1.093855625e+00 -1.272910727e+00 3.78 -5.505252878e-01 -1.010287487e+00 -1.170358942e+00 3.80 -5.174641979e-01 -9.252469604e-01 -1.066238069e+00 3.82 -4.858589714e-01 -8.418561104e-01 -9.645754858e-01 3.84 -4.571934684e-01 -7.636764587e-01 -8.698977338e-01 3.86 -4.325615696e-01 -6.936907109e-01 -7.862240839e-01 3.88 -4.123817226e-01 -6.368250730e-01 -7.164474495e-01 3.90 -3.963228799e-01 -5.786425197e-01 -6.580738494e-01 3.92 -3.835727121e-01 -5.353617529e-01 -6.030777705e-01 3.94 -3.731046567e-01 -5.099070999e-01 -5.706954063e-01 3.96 -3.639789468e-01 -4.945405461e-01 -5.526979998e-01 3.98 -3.555234904e-01 -4.836530678e-01 -5.409627841e-01 4.00 -3.473540328e-01 -4.742715358e-01 -5.312799212e-01 4.02 -3.393586034e-01 -4.653924245e-01 -5.222475556e-01 4.04 -3.315231530e-01 -4.568924579e-01 -5.136864942e-01 4.06 -3.236766342e-01 -4.487131678e-01 -5.055068483e-01 4.08 -3.158938904e-01 -4.407500756e-01 -4.976203974e-01 4.10 -3.082786512e-01 -4.329226418e-01 -4.899363351e-01 4.12 -3.009086539e-01 -4.252139747e-01 -4.823654096e-01 4.14 -2.938404221e-01 -4.175973297e-01 -4.748194459e-01 4.16 -2.871132623e-01 -4.100420514e-01 -4.672173958e-01 4.18 -2.807525970e-01 -4.025560785e-01 -4.595466183e-01 4.20 -2.747874056e-01 -3.951596903e-01 -4.518214439e-01 4.22 -2.693612252e-01 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-1.522617402e-01 -2.469021727e-01 -3.096043678e-01 4.60 -1.436282611e-01 -2.368354448e-01 -3.029566809e-01 4.62 -1.348279253e-01 -2.266213973e-01 -2.965394302e-01 4.64 -1.258178277e-01 -2.164835042e-01 -2.903845117e-01 4.66 -1.165378836e-01 -2.067521481e-01 -2.845141683e-01 4.68 -1.069148996e-01 -1.978147111e-01 -2.789427097e-01 4.70 -9.687173593e-02 -1.900319322e-01 -2.737140686e-01 4.72 -8.634524629e-02 -1.836384824e-01 -2.689214148e-01 4.74 -7.531713189e-02 -1.785007454e-01 -2.644103159e-01 4.76 -6.385944180e-02 -1.743319866e-01 -2.600349306e-01 4.78 -5.218771893e-02 -1.707983817e-01 -2.556821821e-01 4.80 -4.069793056e-02 -1.675957998e-01 -2.512660221e-01 4.82 -2.994661528e-02 -1.644920637e-01 -2.467225449e-01 4.84 -2.054168881e-02 -1.613373314e-01 -2.420058268e-01 4.86 -1.296473134e-02 -1.580562545e-01 -2.370843818e-01 4.88 -7.413568914e-03 -1.546254260e-01 -2.319381390e-01 4.90 -3.759189212e-03 -1.510372383e-01 -2.265558575e-01 4.92 -1.631796883e-03 -1.472886023e-01 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