# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1 # composition = MnNi3 # 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 2024-11-27 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 7.813592708e+03 nan nan 0.92 7.103554663e+03 nan nan 0.94 6.459262339e+03 nan nan 0.96 5.873927956e+03 nan nan 0.98 5.341321308e+03 nan nan 1.00 4.855775149e+03 7.209505583e+03 8.169860628e+03 1.02 4.412407354e+03 6.607903746e+03 7.504149566e+03 1.04 4.006940433e+03 6.056982494e+03 6.894220793e+03 1.06 3.635585102e+03 5.551637567e+03 6.334842338e+03 1.08 3.294775307e+03 5.087214867e+03 5.821047147e+03 1.10 2.981548001e+03 4.660004809e+03 5.348468667e+03 1.12 2.693366046e+03 4.266631434e+03 4.913083691e+03 1.14 2.428025521e+03 3.903931626e+03 4.511330809e+03 1.16 2.183318101e+03 3.569181064e+03 4.140181500e+03 1.18 1.957484844e+03 3.259782453e+03 3.796849898e+03 1.20 1.749019746e+03 2.973369791e+03 3.478974269e+03 1.22 1.556400445e+03 2.707950433e+03 3.184390922e+03 1.24 1.378383073e+03 2.461873236e+03 2.911175073e+03 1.26 1.213741864e+03 2.233616097e+03 2.657684624e+03 1.28 1.061329654e+03 2.021774610e+03 2.422340487e+03 1.30 9.201851380e+02 1.824959788e+03 2.203671201e+03 1.32 7.894791089e+02 1.642045123e+03 2.000351909e+03 1.34 6.683849275e+02 1.472021624e+03 1.811179634e+03 1.36 5.560966414e+02 1.313820629e+03 1.634984099e+03 1.38 4.519687330e+02 1.166530395e+03 1.470739621e+03 1.40 3.558869175e+02 1.029327932e+03 1.317543624e+03 1.42 2.773146015e+02 9.014830276e+02 1.174613434e+03 1.44 2.164042680e+02 7.823650939e+02 1.041141058e+03 1.46 1.690486999e+02 6.713217403e+02 9.163710511e+02 1.48 1.321571152e+02 5.677126372e+02 7.996566178e+02 1.50 1.033690905e+02 4.710174171e+02 6.904521086e+02 1.52 8.084810480e+01 3.815010592e+02 5.883213879e+02 1.54 6.318518790e+01 3.048817028e+02 4.927689384e+02 1.56 4.930990972e+01 2.424255302e+02 4.032909140e+02 1.58 3.839699938e+01 1.929116774e+02 3.225895296e+02 1.60 2.980181045e+01 1.536068797e+02 2.578328145e+02 1.62 2.301651141e+01 1.223360317e+02 2.061802465e+02 1.64 1.763717904e+01 9.738889460e+01 1.648968881e+02 1.66 1.335262128e+01 7.744968814e+01 1.318401169e+02 1.68 9.933242758e+00 6.149235672e+01 1.053100462e+02 1.70 7.202176583e+00 4.870016920e+01 8.397408246e+01 1.72 5.019752090e+00 3.842526089e+01 6.679463174e+01 1.74 3.273917522e+00 3.015491195e+01 5.295139621e+01 1.76 1.873979469e+00 2.348808434e+01 4.178563948e+01 1.78 7.450705886e-01 1.811687063e+01 3.277626161e+01 1.80 -1.738756035e-01 1.379699025e+01 2.551448606e+01 1.82 -9.245485464e-01 1.033137820e+01 1.967703360e+01 1.84 -1.535261083e+00 7.557799859e+00 1.499990526e+01 1.86 -2.029364382e+00 5.343823601e+00 1.126574657e+01 1.88 -2.425933534e+00 3.581963952e+00 8.297211745e+00 1.90 -2.741404499e+00 2.184054626e+00 5.948040994e+00 1.92 -2.990364572e+00 1.077798506e+00 4.097235279e+00 1.94 -3.185543012e+00 2.025176135e-01 2.645131004e+00 1.96 -3.338071231e+00 -4.931828411e-01 1.508564272e+00 1.98 -3.457960109e+00 -1.053336843e+00 6.167660583e-01 2.00 -3.553510328e+00 -1.515856383e+00 -9.181950997e-02 2.02 -3.630327280e+00 -1.909474923e+00 -6.694616053e-01 2.04 -3.690896572e+00 -2.247864785e+00 -1.146118392e+00 2.06 -3.737148151e+00 -2.539339074e+00 -1.542637452e+00 2.08 -3.770998577e+00 -2.790665104e+00 -1.875882603e+00 2.10 -3.794149551e+00 -3.007566530e+00 -2.158801784e+00 2.12 -3.808453590e+00 -3.194927739e+00 -2.401797912e+00 2.14 -3.815402314e+00 -3.355975996e+00 -2.613447561e+00 2.16 -3.816136020e+00 -3.492823132e+00 -2.800399363e+00 2.18 -3.811777565e+00 -3.607210915e+00 -2.968296683e+00 2.20 -3.803452084e+00 -3.700972090e+00 -3.121639482e+00 2.22 -3.792104087e+00 -3.775712666e+00 -3.262793330e+00 2.24 -3.777765690e+00 -3.833055502e+00 -3.392786801e+00 2.26 -3.760255062e+00 -3.875396150e+00 -3.512015150e+00 2.28 -3.739553716e+00 -3.905131659e+00 -3.620510729e+00 2.30 -3.715643062e+00 -3.924587702e+00 -3.718236218e+00 2.32 -3.688763801e+00 -3.936176804e+00 -3.805045371e+00 2.34 -3.659678019e+00 -3.942365303e+00 -3.880875630e+00 2.36 -3.628558109e+00 -3.945063024e+00 -3.945638468e+00 2.38 -3.595404774e+00 -3.944822521e+00 -3.999390528e+00 2.40 -3.560486141e+00 -3.941714383e+00 -4.042399797e+00 2.42 -3.524166056e+00 -3.935680767e+00 -4.075502428e+00 2.44 -3.486714414e+00 -3.926436874e+00 -4.099802244e+00 2.46 -3.448179368e+00 -3.913636048e+00 -4.115870283e+00 2.48 -3.408400344e+00 -3.897221670e+00 -4.123680417e+00 2.50 -3.367232573e+00 -3.877181623e+00 -4.123194684e+00 2.52 -3.324603776e+00 -3.853446634e+00 -4.114553202e+00 2.54 -3.280409590e+00 -3.826088332e+00 -4.097982852e+00 2.56 -3.234530609e+00 -3.795231434e+00 -4.073698341e+00 2.58 -3.186860992e+00 -3.761025959e+00 -4.041986046e+00 2.60 -3.137306027e+00 -3.723657910e+00 -4.003502328e+00 2.62 -3.085790082e+00 -3.683259368e+00 -3.959024109e+00 2.64 -3.032325890e+00 -3.639937613e+00 -3.909243664e+00 2.66 -2.977063973e+00 -3.593881262e+00 -3.854993870e+00 2.68 -2.920261247e+00 -3.545334200e+00 -3.797273266e+00 2.70 -2.862254052e+00 -3.494485524e+00 -3.737208027e+00 2.72 -2.803435025e+00 -3.441537424e+00 -3.675845609e+00 2.74 -2.744142961e+00 -3.386630362e+00 -3.613753541e+00 2.76 -2.684575819e+00 -3.329804306e+00 -3.551211076e+00 2.78 -2.624683954e+00 -3.271268674e+00 -3.488411750e+00 2.80 -2.564311008e+00 -3.211468781e+00 -3.425606682e+00 2.82 -2.503340174e+00 -3.151049743e+00 -3.363114376e+00 2.84 -2.441783354e+00 -3.090738907e+00 -3.301212162e+00 2.86 -2.379834348e+00 -3.031109340e+00 -3.240244566e+00 2.88 -2.317773017e+00 -2.972215481e+00 -3.180294458e+00 2.90 -2.256013254e+00 -2.913850061e+00 -3.121274713e+00 2.92 -2.194907316e+00 -2.855853777e+00 -3.063104675e+00 2.94 -2.134492700e+00 -2.798169783e+00 -3.005709636e+00 2.96 -2.074538923e+00 -2.740709987e+00 -2.949018824e+00 2.98 -2.014790503e+00 -2.683355149e+00 -2.892962988e+00 3.00 -1.955117790e+00 -2.626090912e+00 -2.837468916e+00 3.02 -1.895457866e+00 -2.568998698e+00 -2.782433078e+00 3.04 -1.835688297e+00 -2.512177514e+00 -2.727736473e+00 3.06 -1.775669810e+00 -2.455737024e+00 -2.673341120e+00 3.08 -1.715276711e+00 -2.399784598e+00 -2.619374411e+00 3.10 -1.654593897e+00 -2.344350614e+00 -2.565979244e+00 3.12 -1.593845080e+00 -2.289382202e+00 -2.513321337e+00 3.14 -1.533260562e+00 -2.234820449e+00 -2.461632130e+00 3.16 -1.473071848e+00 -2.180603371e+00 -2.411025357e+00 3.18 -1.413510141e+00 -2.126663888e+00 -2.361381844e+00 3.20 -1.354801426e+00 -2.072929449e+00 -2.312442011e+00 3.22 -1.297175568e+00 -2.019342671e+00 -2.263992108e+00 3.24 -1.240867968e+00 -1.965893386e+00 -2.215935438e+00 3.26 -1.186112496e+00 -1.912681077e+00 -2.168210920e+00 3.28 -1.133140718e+00 -1.859886608e+00 -2.120710672e+00 3.30 -1.082181207e+00 -1.807762570e+00 -2.073323888e+00 3.32 -1.033458970e+00 -1.756539663e+00 -2.025942128e+00 3.34 -9.871947881e-01 -1.706402867e+00 -1.978459136e+00 3.36 -9.436044806e-01 -1.657371433e+00 -1.930770656e+00 3.38 -9.028982519e-01 -1.609283321e+00 -1.882774249e+00 3.40 -8.652616812e-01 -1.561904765e+00 -1.834369105e+00 3.42 -8.306825378e-01 -1.515037444e+00 -1.785455839e+00 3.44 -7.990277444e-01 -1.468559615e+00 -1.735944308e+00 3.46 -7.701528745e-01 -1.422455277e+00 -1.685880051e+00 3.48 -7.438827875e-01 -1.376758856e+00 -1.635421166e+00 3.50 -7.200176001e-01 -1.331520161e+00 -1.584731938e+00 3.52 -6.983475635e-01 -1.286796502e+00 -1.533980131e+00 3.54 -6.786521404e-01 -1.242645620e+00 -1.483333364e+00 3.56 -6.606990871e-01 -1.199119962e+00 -1.432950193e+00 3.58 -6.442408351e-01 -1.156263508e+00 -1.382974985e+00 3.60 -6.290430847e-01 -1.114122627e+00 -1.333549056e+00 3.62 -6.149314418e-01 -1.072790935e+00 -1.284810963e+00 3.64 -6.017449954e-01 -1.032397206e+00 -1.236895589e+00 3.66 -5.893207798e-01 -9.930701560e-01 -1.189932978e+00 3.68 -5.774993015e-01 -9.549328934e-01 -1.144047323e+00 3.70 -5.661180596e-01 -9.180963890e-01 -1.099356382e+00 3.72 -5.550271515e-01 -8.826681364e-01 -1.055972343e+00 3.74 -5.441736921e-01 -8.487533113e-01 -1.014017556e+00 3.76 -5.335513476e-01 -8.164543705e-01 -9.736500030e-01 3.78 -5.231580512e-01 -7.858708639e-01 -9.350586697e-01 3.80 -5.129928399e-01 -7.570894450e-01 -8.984672188e-01 3.82 -5.030475727e-01 -7.301002398e-01 -8.640159064e-01 3.84 -4.933203867e-01 -7.048377435e-01 -8.317873146e-01 3.86 -4.838130543e-01 -6.812300233e-01 -8.018134036e-01 3.88 -4.745218541e-01 -6.592016176e-01 -7.740222584e-01 3.90 -4.654359425e-01 -6.386694839e-01 -7.482454177e-01 3.92 -4.565556453e-01 -6.195417500e-01 -7.242701856e-01 3.94 -4.478824365e-01 -6.017100134e-01 -7.018925587e-01 3.96 -4.394173407e-01 -5.850602112e-01 -6.809376997e-01 3.98 -4.311358875e-01 -5.694724811e-01 -6.612575466e-01 4.00 -4.230334028e-01 -5.548165777e-01 -6.426955764e-01 4.02 -4.151151797e-01 -5.409699886e-01 -6.250987453e-01 4.04 -4.073872051e-01 -5.278494509e-01 -6.083598770e-01 4.06 -3.998426332e-01 -5.153774002e-01 -5.923836562e-01 4.08 -3.924346778e-01 -5.034806178e-01 -5.770772659e-01 4.10 -3.849116621e-01 -4.920871322e-01 -5.623448644e-01 4.12 -3.773318961e-01 -4.811243129e-01 -5.480930087e-01 4.14 -3.698003782e-01 -4.705133979e-01 -5.342298451e-01 4.16 -3.623896802e-01 -4.601893132e-01 -5.206712181e-01 4.18 -3.551450933e-01 -4.501386827e-01 -5.074097706e-01 4.20 -3.480875007e-01 -4.403686278e-01 -4.944688835e-01 4.22 -3.412019493e-01 -4.308756939e-01 -4.818671368e-01 4.24 -3.345406816e-01 -4.216497871e-01 -4.696209297e-01 4.26 -3.282415452e-01 -4.126893003e-01 -4.577374746e-01 4.28 -3.218890596e-01 -4.039905514e-01 -4.462204387e-01 4.30 -3.150258498e-01 -3.955472983e-01 -4.350655796e-01 4.32 -3.072289380e-01 -3.873531469e-01 -4.242690984e-01 4.34 -2.981219794e-01 -3.793412627e-01 -4.138344539e-01 4.36 -2.874129509e-01 -3.713996747e-01 -4.037665842e-01 4.38 -2.750217076e-01 -3.636013491e-01 -3.940714008e-01 4.40 -2.611908739e-01 -3.560023261e-01 -3.847358454e-01 4.42 -2.465935152e-01 -3.486437512e-01 -3.757539566e-01 4.44 -2.321246483e-01 -3.415572339e-01 -3.671355638e-01 4.46 -2.187728275e-01 -3.347607383e-01 -3.588904713e-01 4.48 -2.071354516e-01 -3.282612795e-01 -3.510276674e-01 4.50 -1.971348564e-01 -3.220851325e-01 -3.435556135e-01 4.52 -1.883382837e-01 -3.163160321e-01 -3.364180866e-01 4.54 -1.802689834e-01 -3.106844397e-01 -3.294414617e-01 4.56 -1.725787013e-01 -3.049753827e-01 -3.227113266e-01 4.58 -1.650983473e-01 -2.989850355e-01 -3.163107212e-01 4.60 -1.577972365e-01 -2.925475097e-01 -3.103004344e-01 4.62 -1.506672698e-01 -2.855486188e-01 -3.047241661e-01 4.64 -1.436971182e-01 -2.779449405e-01 -2.996107189e-01 4.66 -1.368851962e-01 -2.698140195e-01 -2.949765860e-01 4.68 -1.302245236e-01 -2.613884814e-01 -2.908281419e-01 4.70 -1.237040375e-01 -2.530438904e-01 -2.872060521e-01 4.72 -1.173120384e-01 -2.451946847e-01 -2.842040050e-01 4.74 -1.110418869e-01 -2.380067770e-01 -2.816186207e-01 4.76 -1.049003402e-01 -2.315430836e-01 -2.792583882e-01 4.78 -9.891729849e-02 -2.256818871e-01 -2.769722000e-01 4.80 -9.315256819e-02 -2.202153960e-01 -2.746422666e-01 4.82 -8.769221671e-02 -2.149452692e-01 -2.721780798e-01 4.84 -8.262902886e-02 -2.097320971e-01 -2.695112712e-01 4.86 -7.803196234e-02 -2.045090120e-01 -2.665912310e-01 4.88 -7.392119462e-02 -1.992614877e-01 -2.633851154e-01 4.90 -7.026386774e-02 -1.939847145e-01 -2.598762887e-01 4.92 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