# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Sun-Y-Mendelev-M-I-Zhang-F-et-al--Fe-Ni # implementation = 2024--Sun-Y--Fe-Ni--LAMMPS--ipr1 # composition = FeNi3 # 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 2024-03-01 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 2.511715932e+04 nan nan 0.96 2.290165371e+04 nan nan 0.98 2.086477156e+04 nan nan 1.00 1.898905724e+04 nan nan 1.02 1.725898943e+04 nan nan 1.04 1.566080624e+04 2.363276836e+04 nan 1.06 1.418235181e+04 2.170537436e+04 2.460999780e+04 1.08 1.281278012e+04 1.991924900e+04 2.266353226e+04 1.10 1.154239937e+04 1.826178275e+04 2.085720129e+04 1.12 1.036252991e+04 1.672171732e+04 1.917865125e+04 1.14 9.265388876e+03 1.528898782e+04 1.761686993e+04 1.16 8.243979705e+03 1.395454043e+04 1.616203418e+04 1.18 7.292002838e+03 1.271020769e+04 1.480531792e+04 1.20 6.403780696e+03 1.154863895e+04 1.353875318e+04 1.22 5.574181496e+03 1.046321852e+04 1.235512021e+04 1.24 4.798602248e+03 9.447954541e+03 1.124784591e+04 1.26 4.072889452e+03 8.497387376e+03 1.021094322e+04 1.28 3.393089635e+03 7.606532245e+03 9.238971219e+03 1.30 2.755607816e+03 6.770831356e+03 8.326978409e+03 1.32 2.157181763e+03 5.986204556e+03 7.470451517e+03 1.34 1.602993833e+03 5.248885641e+03 6.665277834e+03 1.36 1.173025454e+03 4.555363470e+03 5.907713653e+03 1.38 8.565749234e+02 3.902439041e+03 5.194353614e+03 1.40 6.244610296e+02 3.287194555e+03 4.522091678e+03 1.42 4.554374785e+02 2.706965653e+03 3.888078341e+03 1.44 3.323863187e+02 2.159323434e+03 3.289685932e+03 1.46 2.428296439e+02 1.646620067e+03 2.724489699e+03 1.48 1.776673600e+02 1.236264287e+03 2.190254384e+03 1.50 1.302602431e+02 9.265520618e+02 1.687113084e+03 1.52 9.578483034e+01 6.928801718e+02 1.276403164e+03 1.54 7.071928950e+01 5.181367013e+02 9.643187732e+02 1.56 5.247411782e+01 3.875923791e+02 7.269367031e+02 1.58 3.916226078e+01 2.901068636e+02 5.478701264e+02 1.60 2.941324979e+01 2.173344832e+02 4.130298206e+02 1.62 2.223544938e+01 1.630228444e+02 3.115234336e+02 1.64 1.691250135e+01 1.224927164e+02 2.351403144e+02 1.66 1.292474438e+01 9.224400268e+01 1.776906824e+02 1.68 9.895215767e+00 6.965915878e+01 1.345025742e+02 1.70 7.553138182e+00 5.278489842e+01 1.020458722e+02 1.72 5.706256156e+00 4.016624056e+01 7.765621979e+01 1.74 4.218066607e+00 3.071720028e+01 5.932246847e+01 1.76 2.991158384e+00 2.362302879e+01 4.552408734e+01 1.78 1.956584757e+00 1.827067592e+01 3.511242046e+01 1.80 1.065622588e+00 1.420060790e+01 2.722177869e+01 1.82 2.850790522e-01 1.107116964e+01 2.120121520e+01 1.84 -4.063217248e-01 8.629454586e+00 1.656369837e+01 1.86 -1.021295214e+00 6.688473043e+00 1.294970560e+01 1.88 -1.566838720e+00 5.111136454e+00 1.009705054e+01 1.90 -2.046551390e+00 3.799239876e+00 7.815702757e+00 1.92 -2.462401213e+00 2.684116130e+00 5.967177961e+00 1.94 -2.816268259e+00 1.719234259e+00 4.450547304e+00 1.96 -3.111563318e+00 8.742416839e-01 3.193162913e+00 1.98 -3.354192532e+00 1.296325112e-01 2.142513434e+00 2.00 -3.551799256e+00 -5.276689966e-01 1.259168032e+00 2.02 -3.713236267e+00 -1.107892927e+00 5.110843456e-01 2.04 -3.847773617e+00 -1.619619259e+00 -1.286936811e-01 2.06 -3.963851697e+00 -2.069351903e+00 -6.822134381e-01 2.08 -4.068199003e+00 -2.461846059e+00 -1.167416594e+00 2.10 -4.165315912e+00 -2.800625811e+00 -1.598761465e+00 2.12 -4.257222114e+00 -3.089139646e+00 -1.987691924e+00 2.14 -4.343653414e+00 -3.332212689e+00 -2.343080722e+00 2.16 -4.422723711e+00 -3.535986118e+00 -2.671286970e+00 2.18 -4.491403363e+00 -3.706498385e+00 -2.975773527e+00 2.20 -4.546587079e+00 -3.849300425e+00 -3.257230380e+00 2.22 -4.586104394e+00 -3.969230461e+00 -3.514261253e+00 2.24 -4.608962365e+00 -4.070164133e+00 -3.744329947e+00 2.26 -4.615219580e+00 -4.154866899e+00 -3.944984743e+00 2.28 -4.605358374e+00 -4.225049076e+00 -4.115267648e+00 2.30 -4.580044215e+00 -4.281614219e+00 -4.256313963e+00 2.32 -4.540185062e+00 -4.325052497e+00 -4.370071446e+00 2.34 -4.487293901e+00 -4.356065364e+00 -4.458771014e+00 2.36 -4.423466564e+00 -4.375873779e+00 -4.524794830e+00 2.38 -4.351171171e+00 -4.385980267e+00 -4.570484482e+00 2.40 -4.272970993e+00 -4.388442365e+00 -4.597948513e+00 2.42 -4.191212747e+00 -4.385782916e+00 -4.609026180e+00 2.44 -4.108082927e+00 -4.380260311e+00 -4.605676057e+00 2.46 -4.025639451e+00 -4.373628816e+00 -4.590314297e+00 2.48 -3.945643114e+00 -4.367100316e+00 -4.565706925e+00 2.50 -3.869438490e+00 -4.361303419e+00 -4.534520198e+00 2.52 -3.797866871e+00 -4.356252603e+00 -4.499027365e+00 2.54 -3.731288266e+00 -4.351410358e+00 -4.460917631e+00 2.56 -3.669758232e+00 -4.345797861e+00 -4.421196307e+00 2.58 -3.613197686e+00 -4.338179202e+00 -4.380226064e+00 2.60 -3.561457428e+00 -4.327300044e+00 -4.337874781e+00 2.62 -3.514344015e+00 -4.312071524e+00 -4.293823795e+00 2.64 -3.471666202e+00 -4.291566656e+00 -4.247759514e+00 2.66 -3.433122813e+00 -4.265021257e+00 -4.199527578e+00 2.68 -3.398200743e+00 -4.231917406e+00 -4.149331464e+00 2.70 -3.366209527e+00 -4.192042596e+00 -4.097890954e+00 2.72 -3.336315411e+00 -4.145530621e+00 -4.046353711e+00 2.74 -3.307556685e+00 -4.092860063e+00 -3.995941443e+00 2.76 -3.278919948e+00 -4.034805615e+00 -3.947828856e+00 2.78 -3.249408651e+00 -3.972362207e+00 -3.903034287e+00 2.80 -3.218137763e+00 -3.906644697e+00 -3.862260953e+00 2.82 -3.184510535e+00 -3.838772795e+00 -3.825719365e+00 2.84 -3.148237565e+00 -3.769833364e+00 -3.793198543e+00 2.86 -3.109284071e+00 -3.700881946e+00 -3.764227614e+00 2.88 -3.067806638e+00 -3.632885509e+00 -3.738131667e+00 2.90 -3.024093018e+00 -3.566662510e+00 -3.714067689e+00 2.92 -2.978509113e+00 -3.502830680e+00 -3.691059478e+00 2.94 -2.931456746e+00 -3.441765674e+00 -3.668040830e+00 2.96 -2.883346680e+00 -3.383593601e+00 -3.643917313e+00 2.98 -2.834592209e+00 -3.328364215e+00 -3.617658051e+00 3.00 -2.785629520e+00 -3.276175053e+00 -3.588430125e+00 3.02 -2.736961090e+00 -3.227131170e+00 -3.555767469e+00 3.04 -2.689109405e+00 -3.181248438e+00 -3.519547647e+00 3.06 -2.642512315e+00 -3.138359716e+00 -3.479837103e+00 3.08 -2.597489230e+00 -3.098119593e+00 -3.436860589e+00 3.10 -2.554223140e+00 -3.060054990e+00 -3.390981508e+00 3.12 -2.512752675e+00 -3.023654371e+00 -3.342677690e+00 3.14 -2.472977077e+00 -2.988495214e+00 -3.292513659e+00 3.16 -2.434677240e+00 -2.954344837e+00 -3.241110462e+00 3.18 -2.397556380e+00 -2.921015408e+00 -3.189114119e+00 3.20 -2.361304176e+00 -2.888272542e+00 -3.137163791e+00 3.22 -2.325686660e+00 -2.855852059e+00 -3.085860754e+00 3.24 -2.290586999e+00 -2.823480896e+00 -3.035739276e+00 3.26 -2.255917858e+00 -2.790897214e+00 -2.987240501e+00 3.28 -2.221599679e+00 -2.757868573e+00 -2.940690482e+00 3.30 -2.187568513e+00 -2.724207211e+00 -2.896283451e+00 3.32 -2.153783742e+00 -2.689781722e+00 -2.854071496e+00 3.34 -2.120235092e+00 -2.654524604e+00 -2.813961774e+00 3.36 -2.086931846e+00 -2.618435349e+00 -2.775722407e+00 3.38 -2.053862514e+00 -2.581578991e+00 -2.738998237e+00 3.40 -2.020983223e+00 -2.544080188e+00 -2.703337639e+00 3.42 -1.988221556e+00 -2.506113159e+00 -2.668245094e+00 3.44 -1.955486974e+00 -2.467887974e+00 -2.633294656e+00 3.46 -1.922689362e+00 -2.429633941e+00 -2.598211875e+00 3.48 -1.889766041e+00 -2.391580982e+00 -2.562932218e+00 3.50 -1.856687518e+00 -2.353940167e+00 -2.527561923e+00 3.52 -1.823430230e+00 -2.316884716e+00 -2.492231596e+00 3.54 -1.789971510e+00 -2.280533043e+00 -2.457060348e+00 3.56 -1.756290341e+00 -2.244935573e+00 -2.422147869e+00 3.58 -1.722368130e+00 -2.210067307e+00 -2.387569628e+00 3.60 -1.688189478e+00 -2.175828307e+00 -2.353374683e+00 3.62 -1.653742943e+00 -2.142054452e+00 -2.319585619e+00 3.64 -1.619021776e+00 -2.108541087e+00 -2.286200213e+00 3.66 -1.584024620e+00 -2.075082309e+00 -2.253194398e+00 3.68 -1.548756152e+00 -2.041528866e+00 -2.220526180e+00 3.70 -1.513227656e+00 -2.007841627e+00 -2.188140167e+00 3.72 -1.477457507e+00 -1.974035035e+00 -2.155972408e+00 3.74 -1.441471545e+00 -1.940127511e+00 -2.123955276e+00 3.76 -1.405303331e+00 -1.906139659e+00 -2.092022162e+00 3.78 -1.368994249e+00 -1.872094447e+00 -2.060111771e+00 3.80 -1.332593447e+00 -1.838017363e+00 -2.028171856e+00 3.82 -1.296157588e+00 -1.803936541e+00 -1.996162245e+00 3.84 -1.259750385e+00 -1.769882837e+00 -1.964057062e+00 3.86 -1.223441911e+00 -1.735889864e+00 -1.931846068e+00 3.88 -1.187307634e+00 -1.701993956e+00 -1.899535078e+00 3.90 -1.151427180e+00 -1.668234063e+00 -1.867145450e+00 3.92 -1.115882779e+00 -1.634651569e+00 -1.834712672e+00 3.94 -1.080757882e+00 -1.601290007e+00 -1.802284101e+00 3.96 -1.046139661e+00 -1.568194675e+00 -1.769915945e+00 3.98 -1.012119724e+00 -1.535412125e+00 -1.737669615e+00 4.00 -9.787905884e-01 -1.502989531e+00 -1.705607594e+00 4.02 -9.462425793e-01 -1.470973902e+00 -1.673789021e+00 4.04 -9.145614528e-01 -1.439411137e+00 -1.642265205e+00 4.06 -8.838266332e-01 -1.408344907e+00 -1.611075317e+00 4.08 -8.541099340e-01 -1.377815344e+00 -1.580242555e+00 4.10 -8.254746735e-01 -1.347857522e+00 -1.549771100e+00 4.12 -7.979751102e-01 -1.318499721e+00 -1.519644204e+00 4.14 -7.716559832e-01 -1.289761442e+00 -1.489823799e+00 4.16 -7.465522693e-01 -1.261651171e+00 -1.460252054e+00 4.18 -7.226888438e-01 -1.234163443e+00 -1.430855303e+00 4.20 -7.000801268e-01 -1.207274472e+00 -1.401550851e+00 4.22 -6.787295800e-01 -1.180942818e+00 -1.372257161e+00 4.24 -6.586289693e-01 -1.155113568e+00 -1.342907961e+00 4.26 -6.397573404e-01 -1.129722321e+00 -1.313469403e+00 4.28 -6.220796514e-01 -1.104698806e+00 -1.283936768e+00 4.30 -6.055449941e-01 -1.079970129e+00 -1.254312373e+00 4.32 -5.900821987e-01 -1.055463670e+00 -1.224602417e+00 4.34 -5.755908916e-01 -1.031109639e+00 -1.194817304e+00 4.36 -5.619453829e-01 -1.006843301e+00 -1.164971910e+00 4.38 -5.490045197e-01 -9.826068764e-01 -1.135085838e+00 4.40 -5.366205755e-01 -9.583511242e-01 -1.105183601e+00 4.42 -5.246447921e-01 -9.340366321e-01 -1.075294762e+00 4.44 -5.129355035e-01 -9.096348135e-01 -1.045454016e+00 4.46 -5.013611819e-01 -8.851286049e-01 -1.015701193e+00 4.48 -4.898040562e-01 -8.605129198e-01 -9.860811963e-01 4.50 -4.781639257e-01 -8.357948089e-01 -9.566438534e-01 4.52 -4.663593809e-01 -8.109933802e-01 -9.274436726e-01 4.54 -4.543229557e-01 -7.861394898e-01 -8.985395114e-01 4.56 -4.420188221e-01 -7.612751687e-01 -8.699941148e-01 4.58 -4.293753637e-01 -7.364528293e-01 -8.418735726e-01 4.60 -4.163702080e-01 -7.117342725e-01 -8.142466034e-01 4.62 -4.031543521e-01 -6.871894794e-01 -7.871837778e-01 4.64 -3.898498458e-01 -6.628952095e-01 -7.607564897e-01 4.66 -3.765880381e-01 -6.389334003e-01 -7.350358838e-01 4.68 -3.631235305e-01 -6.153893688e-01 -7.100915668e-01 4.70 -3.492394679e-01 -5.923498493e-01 -6.859901372e-01 4.72 -3.348700292e-01 -5.699009355e-01 -6.627935417e-01 4.74 -3.198908757e-01 -5.481258542e-01 -6.405572487e-01 4.76 -3.043865673e-01 -5.271023549e-01 -6.193282043e-01 4.78 -2.886976380e-01 -5.069004101e-01 -5.991425924e-01 4.80 -2.732214175e-01 -4.875794182e-01 -5.800233687e-01 4.82 -2.582341597e-01 -4.691851503e-01 -5.619771646e-01 4.84 -2.440140180e-01 -4.517455141e-01 -5.449891452e-01 4.86 -2.305319177e-01 -4.352691559e-01 -5.290220177e-01 4.88 -2.174429828e-01 -4.197464711e-01 -5.140201079e-01 4.90 -2.045323989e-01 -4.051526160e-01 -4.999120336e-01 4.92 -1.916948666e-01 -3.914486400e-01 -4.866151813e-01 4.94 -1.789032845e-01 -3.785808860e-01 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