# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 3.496900080e+04 nan nan 1.02 2.752356580e+04 nan nan 1.04 2.175949758e+04 nan nan 1.06 1.727557268e+04 nan nan 1.08 1.377133293e+04 nan nan 1.10 1.102055384e+04 2.783191888e+04 nan 1.12 8.852009524e+03 2.237765377e+04 2.985003787e+04 1.14 7.135447573e+03 1.805799432e+04 2.409373660e+04 1.16 5.771303409e+03 1.462325734e+04 1.951609995e+04 1.18 4.683113107e+03 1.188165658e+04 1.586174473e+04 1.20 3.811888687e+03 9.685210008e+03 1.293360987e+04 1.22 3.111924647e+03 7.919236434e+03 1.057897114e+04 1.24 2.547658846e+03 6.494485760e+03 8.678965387e+03 1.26 2.091308291e+03 5.341216470e+03 7.140706060e+03 1.28 1.721083045e+03 4.404716038e+03 5.891319380e+03 1.30 1.419827783e+03 3.641897017e+03 4.873412985e+03 1.32 1.173987060e+03 3.018702621e+03 4.041619432e+03 1.34 9.728120344e+02 2.508117987e+03 3.359948917e+03 1.36 8.077496402e+02 2.088638945e+03 2.799750984e+03 1.38 6.719715274e+02 1.743090956e+03 2.338141926e+03 1.40 5.600082573e+02 1.457713210e+03 1.956784604e+03 1.42 4.674656611e+02 1.221444783e+03 1.640938340e+03 1.44 3.908033451e+02 1.025367540e+03 1.378717623e+03 1.46 3.271600013e+02 8.622703417e+02 1.160511082e+03 1.48 2.742164157e+02 7.263057687e+02 9.785235771e+02 1.50 2.300878799e+02 6.127193489e+02 8.264154491e+02 1.52 1.932385118e+02 5.176343578e+02 6.990169601e+02 1.54 1.624132416e+02 4.378815034e+02 5.921011181e+02 1.56 1.365841265e+02 3.708631316e+02 5.022023231e+02 1.58 1.149074731e+02 3.144447370e+02 4.264726500e+02 1.60 9.668919299e+01 2.668685586e+02 3.625660122e+02 1.62 8.135665176e+01 2.266834643e+02 3.085453007e+02 1.64 6.843626839e+01 1.926882022e+02 2.628069944e+02 1.66 5.753579674e+01 1.638864818e+02 2.240210821e+02 1.68 4.832975479e+01 1.394503299e+02 1.910821155e+02 1.70 4.054750802e+01 1.186902499e+02 1.630693562e+02 1.72 3.396333947e+01 1.010310179e+02 1.392144482e+02 1.74 2.838870104e+01 8.599190562e+01 1.188745889e+02 1.76 2.366594971e+01 7.317027218e+01 1.015111437e+02 1.78 1.966308425e+01 6.222805172e+01 8.667203266e+01 1.80 1.626944390e+01 5.288102371e+01 7.397718953e+01 1.82 1.339207747e+01 4.488992718e+01 6.310661198e+01 1.84 1.095257560e+01 3.805290287e+01 5.379049617e+01 1.86 8.884720039e+00 3.219943462e+01 4.580064672e+01 1.88 7.132577976e+00 2.718534381e+01 3.894353650e+01 1.90 5.648892513e+00 2.288858125e+01 3.305508381e+01 1.92 4.393731495e+00 1.920572458e+01 2.799599474e+01 1.94 3.333288048e+00 1.604886477e+01 2.364771113e+01 1.96 2.438932917e+00 1.334300939e+01 1.990921860e+01 1.98 1.686326613e+00 1.102400761e+01 1.669450297e+01 2.00 1.054664605e+00 9.037088238e+00 1.393021761e+01 2.02 5.261383746e-01 7.335480257e+00 1.155359205e+01 2.04 8.552971388e-02 5.879211774e+00 9.510801501e+00 2.06 -2.801542126e-01 4.633985819e+00 7.755723508e+00 2.08 -5.820065832e-01 3.570406461e+00 6.248812338e+00 2.10 -8.294952658e-01 2.663258730e+00 4.956136320e+00 2.12 -1.030693238e+00 1.890877051e+00 3.848453913e+00 2.14 -1.192472185e+00 1.234636777e+00 2.900551985e+00 2.16 -1.320686606e+00 6.785247491e-01 2.090727739e+00 2.18 -1.420405259e+00 2.087759837e-01 1.400294426e+00 2.20 -1.495998409e+00 -1.864338887e-01 8.131659806e-01 2.22 -1.551221108e+00 -5.172912265e-01 3.154571907e-01 2.24 -1.589309617e+00 -7.927094319e-01 -1.049783325e-01 2.26 -1.613038325e+00 -1.020417479e+00 -4.586987322e-01 2.28 -1.624759897e+00 -1.207086760e+00 -7.548524838e-01 2.30 -1.626464143e+00 -1.358477058e+00 -1.001366999e+00 2.32 -1.619831959e+00 -1.479554705e+00 -1.205104432e+00 2.34 -1.606265682e+00 -1.574593776e+00 -1.371973570e+00 2.36 -1.586955502e+00 -1.647319721e+00 -1.507088483e+00 2.38 -1.562933977e+00 -1.701032691e+00 -1.614895895e+00 2.40 -1.535063073e+00 -1.738601069e+00 -1.699243460e+00 2.42 -1.504050725e+00 -1.762508931e+00 -1.763451330e+00 2.44 -1.470501468e+00 -1.774902900e+00 -1.810374873e+00 2.46 -1.434939673e+00 -1.777632163e+00 -1.842458215e+00 2.48 -1.397835706e+00 -1.772282624e+00 -1.861779910e+00 2.50 -1.359633090e+00 -1.760206012e+00 -1.870092676e+00 2.52 -1.320716179e+00 -1.742544655e+00 -1.868941950e+00 2.54 -1.281415620e+00 -1.720252529e+00 -1.859789520e+00 2.56 -1.242015272e+00 -1.694113217e+00 -1.843922679e+00 2.58 -1.202758039e+00 -1.664788349e+00 -1.822462349e+00 2.60 -1.163847919e+00 -1.632879333e+00 -1.796377532e+00 2.62 -1.125452182e+00 -1.598881925e+00 -1.766498788e+00 2.64 -1.087710652e+00 -1.563206733e+00 -1.733544866e+00 2.66 -1.050739222e+00 -1.526253960e+00 -1.698136894e+00 2.68 -1.014632158e+00 -1.488388036e+00 -1.660809329e+00 2.70 -9.794639661e-01 -1.449920398e+00 -1.622019451e+00 2.72 -9.452908750e-01 -1.411100927e+00 -1.582166776e+00 2.74 -9.121519979e-01 -1.372127920e+00 -1.541612014e+00 2.76 -8.800700793e-01 -1.333169071e+00 -1.500667509e+00 2.78 -8.490462191e-01 -1.294365983e+00 -1.459600537e+00 2.80 -8.190589815e-01 -1.255837460e+00 -1.418637801e+00 2.82 -7.900738267e-01 -1.217682306e+00 -1.377969242e+00 2.84 -7.620516074e-01 -1.179981672e+00 -1.337751252e+00 2.86 -7.349562361e-01 -1.142801031e+00 -1.298109367e+00 2.88 -7.087422084e-01 -1.106196616e+00 -1.259140509e+00 2.90 -6.833573097e-01 -1.070227408e+00 -1.220914821e+00 2.92 -6.587693812e-01 -1.034946799e+00 -1.183477165e+00 2.94 -6.349510292e-01 -1.000401321e+00 -1.146848311e+00 2.96 -6.118731262e-01 -9.666315185e-01 -1.111026788e+00 2.98 -5.895130968e-01 -9.336726656e-01 -1.076022277e+00 3.00 -5.678579035e-01 -9.015553173e-01 -1.041862318e+00 3.02 -5.468950516e-01 -8.703057380e-01 -1.008556349e+00 3.04 -5.266129980e-01 -8.399462125e-01 -9.761085330e-01 3.06 -5.070011177e-01 -8.104952559e-01 -9.445196368e-01 3.08 -4.880495418e-01 -7.819677351e-01 -9.137874813e-01 3.10 -4.697489678e-01 -7.543749130e-01 -8.839072900e-01 3.12 -4.520904471e-01 -7.277244244e-01 -8.548719398e-01 3.14 -4.350651532e-01 -7.020201923e-01 -8.266721298e-01 3.16 -4.186641320e-01 -6.772622378e-01 -7.992964763e-01 3.18 -4.028780365e-01 -6.534429160e-01 -7.727315430e-01 3.20 -3.876968501e-01 -6.305451336e-01 -7.469618150e-01 3.22 -3.731095965e-01 -6.085481344e-01 -7.219696229e-01 3.24 -3.591040420e-01 -5.874277330e-01 -6.977350226e-01 3.26 -3.456663873e-01 -5.671559311e-01 -6.742356366e-01 3.28 -3.327809539e-01 -5.477005102e-01 -6.514464618e-01 3.30 -3.204298628e-01 -5.290246024e-01 -6.293396467e-01 3.32 -3.085950070e-01 -5.110893049e-01 -6.078888387e-01 3.34 -2.972652842e-01 -4.938632949e-01 -5.870840400e-01 3.36 -2.864305879e-01 -4.773147894e-01 -5.669199659e-01 3.38 -2.760794404e-01 -4.614083495e-01 -5.473916761e-01 3.40 -2.661987584e-01 -4.461045206e-01 -5.284944623e-01 3.42 -2.567736172e-01 -4.313594628e-01 -5.102237228e-01 3.44 -2.477870124e-01 -4.171245729e-01 -4.925748239e-01 3.46 -2.392196198e-01 -4.033484188e-01 -4.755429513e-01 3.48 -2.310495546e-01 -3.900026336e-01 -4.591229521e-01 3.50 -2.232521281e-01 -3.770762170e-01 -4.433091684e-01 3.52 -2.157996056e-01 -3.645592244e-01 -4.280952642e-01 3.54 -2.086618134e-01 -3.524424103e-01 -4.134740457e-01 3.56 -2.018179627e-01 -3.407171614e-01 -3.994372759e-01 3.58 -1.952553243e-01 -3.293754270e-01 -3.859754854e-01 3.60 -1.889606726e-01 -3.184096466e-01 -3.730777779e-01 3.62 -1.829199755e-01 -3.078126747e-01 -3.607316330e-01 3.64 -1.771183055e-01 -2.975777044e-01 -3.489227054e-01 3.66 -1.715397512e-01 -2.876981882e-01 -3.376341841e-01 3.68 -1.661687208e-01 -2.781677584e-01 -3.268449202e-01 3.70 -1.609953475e-01 -2.689801458e-01 -3.165309847e-01 3.72 -1.560115923e-01 -2.601290972e-01 -3.066661951e-01 3.74 -1.512094481e-01 -2.516082921e-01 -2.972218875e-01 3.76 -1.465809135e-01 -2.434112592e-01 -2.881666893e-01 3.78 -1.421179666e-01 -2.355312919e-01 -2.794662885e-01 3.80 -1.378125397e-01 -2.279613630e-01 -2.710832037e-01 3.82 -1.336565415e-01 -2.206940400e-01 -2.629771763e-01 3.84 -1.296430770e-01 -2.137213993e-01 -2.551211367e-01 3.86 -1.257667163e-01 -2.070349404e-01 -2.475047938e-01 3.88 -1.220223063e-01 -2.006255004e-01 -2.401192581e-01 3.90 -1.184048987e-01 -1.944831680e-01 -2.329561947e-01 3.92 -1.149097422e-01 -1.885971973e-01 -2.260077981e-01 3.94 -1.115322744e-01 -1.829559224e-01 -2.192667658e-01 3.96 -1.082681146e-01 -1.775466713e-01 -2.127262730e-01 3.98 -1.051130561e-01 -1.723556803e-01 -2.063799460e-01 4.00 -1.020630593e-01 -1.673680081e-01 -2.002218365e-01 4.02 -9.911424523e-02 -1.625674506e-01 -1.942463952e-01 4.04 -9.626288846e-02 -1.579364555e-01 -1.884484458e-01 4.06 -9.350541129e-02 -1.534579496e-01 -1.828231593e-01 4.08 -9.083837750e-02 -1.491236805e-01 -1.773660275e-01 4.10 -8.825848661e-02 -1.449285524e-01 -1.720728375e-01 4.12 -8.576256829e-02 -1.408676601e-01 -1.669396457e-01 4.14 -8.334757705e-02 -1.369362805e-01 -1.619627524e-01 4.16 -8.101058705e-02 -1.331298663e-01 -1.571386764e-01 4.18 -7.874878725e-02 -1.294440390e-01 -1.524641293e-01 4.20 -7.655947660e-02 -1.258745833e-01 -1.479359904e-01 4.22 -7.443989884e-02 -1.224174406e-01 -1.435512822e-01 4.24 -7.238606419e-02 -1.190687031e-01 -1.393071446e-01 4.26 -7.039357032e-02 -1.158246083e-01 -1.352008110e-01 4.28 -6.845833495e-02 -1.126815335e-01 -1.312295835e-01 4.30 -6.657658979e-02 -1.096359904e-01 -1.273908085e-01 4.32 -6.474486860e-02 -1.066846202e-01 -1.236818523e-01 4.34 -6.295999539e-02 -1.038241883e-01 -1.201000777e-01 4.36 -6.121907272e-02 -1.010515800e-01 -1.166428193e-01 4.38 -5.951947009e-02 -9.836379546e-02 -1.133073606e-01 4.40 -5.785881236e-02 -9.575794567e-02 -1.100909098e-01 4.42 -5.623496838e-02 -9.323124798e-02 -1.069905769e-01 4.44 -5.464603956e-02 -9.078102213e-02 -1.040033502e-01 4.46 -5.309034858e-02 -8.840468624e-02 -1.011260734e-01 4.48 -5.156642825e-02 -8.609944766e-02 -9.835542240e-02 4.50 -5.007301029e-02 -8.386143972e-02 -9.568788281e-02 4.52 -4.860901428e-02 -8.168674339e-02 -9.311972716e-02 4.54 -4.717353671e-02 -7.957170221e-02 -9.064699242e-02 4.56 -4.576583997e-02 -7.751291308e-02 -8.826545760e-02 4.58 -4.438534150e-02 -7.550721716e-02 -8.597062154e-02 4.60 -4.303160299e-02 -7.355169093e-02 -8.375768075e-02 4.62 -4.170423173e-02 -7.164363718e-02 -8.162150744e-02 4.64 -4.040203347e-02 -6.978057622e-02 -7.955662759e-02 4.66 -3.912346795e-02 -6.796023708e-02 -7.755719923e-02 4.68 -3.786724211e-02 -6.618054885e-02 -7.561721441e-02 4.70 -3.663230342e-02 -6.443963198e-02 -7.373306342e-02 4.72 -3.541782442e-02 -6.273578979e-02 -7.190291637e-02 4.74 -3.422318728e-02 -6.106749994e-02 -7.012503861e-02 4.76 -3.304796839e-02 -5.943340598e-02 -6.839775648e-02 4.78 -3.189192293e-02 -5.783230901e-02 -6.671945495e-02 4.80 -3.075496950e-02 -5.626315936e-02 -6.508857547e-02 4.82 -2.963717469e-02 -5.472504831e-02 -6.350361384e-02 4.84 -2.853873775e-02 -5.321719990e-02 -6.196311820e-02 4.86 -2.745997519e-02 -5.173896279e-02 -6.046568709e-02 4.88 -2.640130541e-02 -5.028980212e-02 -5.900996754e-02 4.90 -2.536323338e-02 -4.886929150e-02 -5.759465329e-02 4.92 -2.434633528e-02 -4.747710500e-02 -5.621848307e-02 4.94 -2.335124317e-02 -4.611300913e-02 -5.488023891e-02 4.96 -2.237862968e-02 -4.477685501e-02 -5.357874456e-02 4.98 -2.142919266e-02 -4.346857041e-02 -5.231286395e-02 5.00 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