# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Bonny-G-Bakaev-A-Olsson-P-et-al--Fe-Cr-Ni # implementation = 2017--Bonny-G--Fe-Cr-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 2024-01-04 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 1.457969071e+03 nan nan 0.88 1.342382209e+03 nan nan 0.90 1.237247353e+03 nan nan 0.92 1.141624188e+03 nan nan 0.94 1.054611643e+03 nan nan 0.96 9.753258282e+02 1.343376337e+03 1.488359869e+03 0.98 9.029049038e+02 1.245943258e+03 1.382763100e+03 1.00 8.365388988e+02 1.156522951e+03 1.285915375e+03 1.02 7.755240105e+02 1.074459911e+03 1.196895662e+03 1.04 7.193063863e+02 9.991867039e+02 1.114810816e+03 1.06 6.674656408e+02 9.301645869e+02 1.038998801e+03 1.08 6.196494496e+02 8.668551202e+02 9.685996046e+02 1.10 5.755145737e+02 8.087184929e+02 9.034979985e+02 1.12 5.347320890e+02 7.552207735e+02 8.432829496e+02 1.14 4.969819590e+02 7.058411327e+02 7.875252332e+02 1.16 4.619425319e+02 6.600761029e+02 7.358134880e+02 1.18 4.293150233e+02 6.174786443e+02 6.878042570e+02 1.20 3.988540729e+02 5.776583664e+02 6.432272046e+02 1.22 3.703246515e+02 5.402659539e+02 6.018196962e+02 1.24 3.431619812e+02 5.050990812e+02 5.633187732e+02 1.26 3.174061499e+02 4.720047366e+02 5.274634987e+02 1.28 2.930942615e+02 4.408641985e+02 4.939932748e+02 1.30 2.701436787e+02 4.115679659e+02 4.626498617e+02 1.32 2.484988158e+02 3.837907165e+02 4.331801754e+02 1.34 2.281101171e+02 3.576420365e+02 4.053441189e+02 1.36 2.089312155e+02 3.330155627e+02 3.790002377e+02 1.38 1.909116813e+02 3.098000699e+02 3.540767060e+02 1.40 1.740031560e+02 2.878823388e+02 3.305015341e+02 1.42 1.581622355e+02 2.671512359e+02 3.082097191e+02 1.44 1.433462735e+02 2.475336402e+02 2.871374601e+02 1.46 1.295127010e+02 2.289860458e+02 2.672297176e+02 1.48 1.166182746e+02 2.114657696e+02 2.484349845e+02 1.50 1.046626521e+02 1.949301976e+02 2.307022332e+02 1.52 9.355204363e+01 1.790970594e+02 2.136204691e+02 1.54 8.331718045e+01 1.641522697e+02 1.974748484e+02 1.56 7.391402868e+01 1.500734811e+02 1.822340332e+02 1.58 6.529604834e+01 1.368255807e+02 1.678467075e+02 1.60 5.741979411e+01 1.243818405e+02 1.542611192e+02 1.62 5.024414421e+01 1.127267053e+02 1.414274672e+02 1.64 4.372926499e+01 1.018351319e+02 1.292985179e+02 1.66 3.783711940e+01 9.170814510e+01 1.178396658e+02 1.68 3.253140081e+01 8.231046633e+01 1.070625788e+02 1.70 2.777592541e+01 7.360621612e+01 9.697297289e+01 1.72 2.353408313e+01 6.556253923e+01 8.753777798e+01 1.74 1.976881745e+01 5.814828680e+01 7.872906158e+01 1.76 1.644245716e+01 5.133359983e+01 7.052120489e+01 1.78 1.351689103e+01 4.508955600e+01 6.289013789e+01 1.80 1.095415402e+01 3.938783670e+01 5.581281069e+01 1.82 8.716841934e+00 3.420022663e+01 4.926695870e+01 1.84 6.768358970e+00 2.949829590e+01 4.323099373e+01 1.86 5.073163825e+00 2.525333880e+01 3.768374528e+01 1.88 3.596482030e+00 2.143611626e+01 3.260395721e+01 1.90 2.307770066e+00 1.801673205e+01 2.797019001e+01 1.92 1.188719137e+00 1.496450801e+01 2.376139589e+01 1.94 2.238356882e-01 1.224876691e+01 1.995635604e+01 1.96 -6.018788415e-01 9.839033745e+00 1.653323026e+01 1.98 -1.303126611e+00 7.705166059e+00 1.346967489e+01 2.00 -1.894404812e+00 5.817674861e+00 1.074319169e+01 2.02 -2.390240666e+00 4.152852340e+00 8.331537102e+00 2.04 -2.805078444e+00 2.694307839e+00 6.213017402e+00 2.06 -3.153034802e+00 1.426850473e+00 4.366823936e+00 2.08 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2.44 -3.864019841e+00 -4.283741884e+00 -4.296353973e+00 2.46 -3.791241980e+00 -4.276282646e+00 -4.320697788e+00 2.48 -3.716808091e+00 -4.262373986e+00 -4.336869177e+00 2.50 -3.641357204e+00 -4.242586363e+00 -4.345360252e+00 2.52 -3.565525992e+00 -4.217407212e+00 -4.346622072e+00 2.54 -3.489936595e+00 -4.187261995e+00 -4.341069396e+00 2.56 -3.415181745e+00 -4.152527639e+00 -4.329084217e+00 2.58 -3.341807763e+00 -4.113465200e+00 -4.311017769e+00 2.60 -3.270295544e+00 -4.070235542e+00 -4.287189822e+00 2.62 -3.201030234e+00 -4.023001649e+00 -4.257867342e+00 2.64 -3.134254586e+00 -3.971968013e+00 -4.223282196e+00 2.66 -3.069869205e+00 -3.917393060e+00 -4.183718426e+00 2.68 -3.007494556e+00 -3.859599214e+00 -4.139475427e+00 2.70 -2.946749636e+00 -3.798980794e+00 -4.090865597e+00 2.72 -2.887285306e+00 -3.736006270e+00 -4.038218052e+00 2.74 -2.828823614e+00 -3.671187862e+00 -3.981882246e+00 2.76 -2.771148191e+00 -3.605043881e+00 -3.922229638e+00 2.78 -2.714102245e+00 -3.538080910e+00 -3.859653177e+00 2.80 -2.657576267e+00 -3.470776071e+00 -3.794564603e+00 2.82 -2.601482023e+00 -3.403557927e+00 -3.727391541e+00 2.84 -2.545749278e+00 -3.336786674e+00 -3.658610313e+00 2.86 -2.490325890e+00 -3.270741827e+00 -3.588736326e+00 2.88 -2.435177484e+00 -3.205624693e+00 -3.518275726e+00 2.90 -2.380286379e+00 -3.141559007e+00 -3.447712902e+00 2.92 -2.325650334e+00 -3.078636839e+00 -3.377498882e+00 2.94 -2.271281069e+00 -3.016943143e+00 -3.308039178e+00 2.96 -2.217202395e+00 -2.956526886e+00 -3.239635274e+00 2.98 -2.163448058e+00 -2.897275849e+00 -3.172301833e+00 3.00 -2.110059298e+00 -2.839026560e+00 -3.105981416e+00 3.02 -2.057082183e+00 -2.781617567e+00 -3.040635005e+00 3.04 -2.004564735e+00 -2.724892216e+00 -2.976231316e+00 3.06 -1.952553346e+00 -2.668701584e+00 -2.912744026e+00 3.08 -1.901088290e+00 -2.612907587e+00 -2.850151919e+00 3.10 -1.850200436e+00 -2.557386268e+00 -2.788438923e+00 3.12 -1.799906958e+00 -2.502037467e+00 -2.727594010e+00 3.14 -1.750208187e+00 -2.446823145e+00 -2.667610989e+00 3.16 -1.701085239e+00 -2.391746669e+00 -2.608488198e+00 3.18 -1.652498501e+00 -2.336839782e+00 -2.550228092e+00 3.20 -1.604392760e+00 -2.282157134e+00 -2.492836750e+00 3.22 -1.556713616e+00 -2.227761999e+00 -2.436323246e+00 3.24 -1.509471899e+00 -2.173722320e+00 -2.380698823e+00 3.26 -1.462710205e+00 -2.120109523e+00 -2.325976297e+00 3.28 -1.416467336e+00 -2.066998192e+00 -2.272169325e+00 3.30 -1.370778693e+00 -2.014463818e+00 -2.219291587e+00 3.32 -1.325676944e+00 -1.962580267e+00 -2.167355922e+00 3.34 -1.281192612e+00 -1.911417247e+00 -2.116373892e+00 3.36 -1.237354607e+00 -1.861037348e+00 -2.066357438e+00 3.38 -1.194190664e+00 -1.811493598e+00 -2.017316181e+00 3.40 -1.151727703e+00 -1.762827379e+00 -1.969255246e+00 3.42 -1.109992100e+00 -1.715066627e+00 -1.922174306e+00 3.44 -1.069009863e+00 -1.668224262e+00 -1.876066115e+00 3.46 -1.028806736e+00 -1.622297306e+00 -1.830914632e+00 3.48 -9.894081978e-01 -1.577270621e+00 -1.786693657e+00 3.50 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-1.097563839e+00 3.86 -4.183981161e-01 -8.630570338e-01 -1.063799865e+00 3.88 -3.980632438e-01 -8.322464833e-01 -1.030457655e+00 3.90 -3.786083050e-01 -8.020828084e-01 -9.975337858e-01 3.92 -3.600042473e-01 -7.725643951e-01 -9.650263246e-01 3.94 -3.422203848e-01 -7.436901388e-01 -9.329349208e-01 3.96 -3.252197021e-01 -7.154593075e-01 -9.012608494e-01 3.98 -3.089524055e-01 -6.878713269e-01 -8.700070080e-01 4.00 -2.933857933e-01 -6.609255681e-01 -8.391778562e-01 4.02 -2.784857637e-01 -6.346212580e-01 -8.087793274e-01 4.04 -2.642458867e-01 -6.089568486e-01 -7.788186780e-01 4.06 -2.506364791e-01 -5.839303676e-01 -7.493042920e-01 4.08 -2.375695020e-01 -5.595387806e-01 -7.202454451e-01 4.10 -2.249852586e-01 -5.357765177e-01 -6.916520339e-01 4.12 -2.127738690e-01 -5.126374108e-01 -6.635342832e-01 4.14 -2.008669801e-01 -4.901161006e-01 -6.359023094e-01 4.16 -1.896995696e-01 -4.682024379e-01 -6.087657382e-01 4.18 -1.796117102e-01 -4.468702404e-01 -5.821333714e-01 4.20 -1.697384263e-01 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