# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Co-Fe # implementation = 2017--Choi-W-M--Co-Fe--LAMMPS--ipr1 # composition = CoFe # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan 6.199367485e+02 6.199367485e+02 nan nan 0.68 nan nan nan nan 5.752421019e+02 5.752421019e+02 nan nan 0.70 nan nan nan nan 5.337389572e+02 5.337389572e+02 nan nan 0.72 nan nan nan nan 4.951944286e+02 4.951944286e+02 nan nan 0.74 nan nan nan nan 4.593933699e+02 4.593933699e+02 nan nan 0.76 nan nan nan nan 4.261369442e+02 4.261369442e+02 nan nan 0.78 6.767771984e+02 6.767771984e+02 nan nan 3.952413179e+02 3.952413179e+02 nan nan 0.80 6.297813006e+02 6.297813006e+02 nan nan 3.665364646e+02 3.665364646e+02 nan nan 0.82 5.859182983e+02 5.859182983e+02 nan nan 3.398650709e+02 3.398650709e+02 nan nan 0.84 5.449836186e+02 5.449836186e+02 7.570376167e+02 7.570376167e+02 3.150815337e+02 3.150815337e+02 nan nan 0.86 5.067859095e+02 5.067859095e+02 7.063951649e+02 7.063951649e+02 2.920510418e+02 2.920510418e+02 7.179751002e+02 7.179751002e+02 0.88 4.711461885e+02 4.711461885e+02 6.589751129e+02 6.589751129e+02 2.706487343e+02 2.706487343e+02 6.705645642e+02 6.705645642e+02 0.90 4.378970446e+02 4.378970446e+02 6.145786380e+02 6.145786380e+02 2.507589279e+02 2.507589279e+02 6.261333537e+02 6.261333537e+02 0.92 4.068818946e+02 4.068818946e+02 5.730189130e+02 5.730189130e+02 2.322744083e+02 2.322744083e+02 5.844996515e+02 5.844996515e+02 0.94 3.779542842e+02 3.779542842e+02 5.341203948e+02 5.341203948e+02 2.150957800e+02 2.150957800e+02 5.454925122e+02 5.454925122e+02 0.96 3.509772372e+02 3.509772372e+02 4.977181563e+02 4.977181563e+02 1.991308686e+02 1.991308686e+02 5.089512230e+02 5.089512230e+02 0.98 3.258226450e+02 3.258226450e+02 4.636572553e+02 4.636572553e+02 1.842941711e+02 1.842941711e+02 4.747247002e+02 4.747247002e+02 1.00 3.023706957e+02 3.023706957e+02 4.317921415e+02 4.317921415e+02 1.705063517e+02 1.705063517e+02 4.426709219e+02 4.426709219e+02 1.02 2.805093402e+02 2.805093402e+02 4.019860981e+02 4.019860981e+02 1.576937771e+02 1.576937771e+02 4.126563931e+02 4.126563931e+02 1.04 2.601337931e+02 2.601337931e+02 3.741107156e+02 3.741107156e+02 1.457880889e+02 1.457880889e+02 3.845556423e+02 3.845556423e+02 1.06 2.411460646e+02 2.411460646e+02 3.480453966e+02 3.480453966e+02 1.347258101e+02 1.347258101e+02 3.582507471e+02 3.582507471e+02 1.08 2.234545236e+02 2.234545236e+02 3.236768900e+02 3.236768900e+02 1.244479825e+02 1.244479825e+02 3.336308878e+02 3.336308878e+02 1.10 2.069734883e+02 2.069734883e+02 3.008988522e+02 3.008988522e+02 1.148998331e+02 1.148998331e+02 3.105919268e+02 3.105919268e+02 1.12 1.916228434e+02 1.916228434e+02 2.796114338e+02 2.796114338e+02 1.060304650e+02 1.060304650e+02 2.890360124e+02 2.890360124e+02 1.14 1.773276814e+02 1.773276814e+02 2.597208913e+02 2.597208913e+02 9.779257442e+01 9.779257442e+01 2.688712063e+02 2.688712063e+02 1.16 1.640179677e+02 1.640179677e+02 2.411392211e+02 2.411392211e+02 9.014218746e+01 9.014218746e+01 2.500111324e+02 2.500111324e+02 1.18 1.516282265e+02 1.516282265e+02 2.237838152e+02 2.237838152e+02 8.303841864e+01 8.303841864e+01 2.323746465e+02 2.323746465e+02 1.20 1.400972472e+02 1.400972472e+02 2.075771374e+02 2.075771374e+02 7.644324696e+01 7.644324696e+01 2.158855246e+02 2.158855246e+02 1.22 1.293678097e+02 1.293678097e+02 1.924464181e+02 1.924464181e+02 7.032130942e+01 7.032130942e+01 2.004721706e+02 2.004721706e+02 1.24 1.193864270e+02 1.193864270e+02 1.783233679e+02 1.783233679e+02 6.463970990e+01 6.463970990e+01 1.860673406e+02 1.860673406e+02 1.26 1.101031045e+02 1.101031045e+02 1.651439073e+02 1.651439073e+02 5.936784258e+01 5.936784258e+01 1.726078825e+02 1.726078825e+02 1.28 1.014711148e+02 1.014711148e+02 1.528479131e+02 1.528479131e+02 5.447722856e+01 5.447722856e+01 1.600344930e+02 1.600344930e+02 1.30 9.344678711e+01 9.344678711e+01 1.413789791e+02 1.413789791e+02 4.994136450e+01 4.994136450e+01 1.482914864e+02 1.482914864e+02 1.32 8.598930943e+01 8.598930943e+01 1.306841918e+02 1.306841918e+02 4.573558272e+01 4.573558272e+01 1.373265791e+02 1.373265791e+02 1.34 7.906054431e+01 7.906054431e+01 1.207139189e+02 1.207139189e+02 4.183692140e+01 4.183692140e+01 1.270906856e+02 1.270906856e+02 1.36 7.262485594e+01 7.262485594e+01 1.114216104e+02 1.114216104e+02 3.822400454e+01 3.822400454e+01 1.175377266e+02 1.175377266e+02 1.38 6.664894835e+01 6.664894835e+01 1.027636114e+02 1.027636114e+02 3.487693047e+01 3.487693047e+01 1.086244491e+02 1.086244491e+02 1.40 6.110171414e+01 6.110171414e+01 9.469898674e+01 9.469898674e+01 3.177716867e+01 3.177716867e+01 1.003102564e+02 1.003102564e+02 1.42 5.595409277e+01 5.595409277e+01 8.718935520e+01 8.718935520e+01 2.890746395e+01 2.890746395e+01 9.255704854e+01 9.255704854e+01 1.44 5.117893807e+01 5.117893807e+01 8.019873410e+01 8.019873410e+01 2.625174767e+01 2.625174767e+01 8.532907192e+01 8.532907192e+01 1.46 4.675089415e+01 4.675089415e+01 7.369339308e+01 7.369339308e+01 2.379505523e+01 2.379505523e+01 7.859277809e+01 7.859277809e+01 1.48 4.264627932e+01 4.264627932e+01 6.764171655e+01 6.764171655e+01 2.152344950e+01 2.152344950e+01 7.231669068e+01 7.231669068e+01 1.50 3.884297746e+01 3.884297746e+01 6.201407451e+01 6.201407451e+01 1.942394983e+01 1.942394983e+01 6.647128036e+01 6.647128036e+01 1.52 3.532033636e+01 3.532033636e+01 5.678270090e+01 5.678270090e+01 1.748446594e+01 1.748446594e+01 6.102884708e+01 6.102884708e+01 1.54 3.205907265e+01 3.205907265e+01 5.192157951e+01 5.192157951e+01 1.569373663e+01 1.569373663e+01 5.596340952e+01 5.596340952e+01 1.56 2.904118266e+01 2.904118266e+01 4.740633644e+01 4.740633644e+01 1.404127271e+01 1.404127271e+01 5.125060082e+01 5.125060082e+01 1.58 2.624985930e+01 2.624985930e+01 4.321413933e+01 4.321413933e+01 1.251730408e+01 1.251730408e+01 4.686757082e+01 4.686757082e+01 1.60 2.366941399e+01 2.366941399e+01 3.932360236e+01 3.932360236e+01 1.111273040e+01 1.111273040e+01 4.279289384e+01 4.279289384e+01 1.62 2.128520381e+01 2.128520381e+01 3.571469724e+01 3.571469724e+01 9.819075283e+00 9.819075283e+00 3.900648218e+01 3.900648218e+01 1.64 1.908356327e+01 1.908356327e+01 3.236866935e+01 3.236866935e+01 8.628443633e+00 8.628443633e+00 3.548950465e+01 3.548950465e+01 1.66 1.705174047e+01 1.705174047e+01 2.926795907e+01 2.926795907e+01 7.533482024e+00 7.533482024e+00 3.222431001e+01 3.222431001e+01 1.68 1.517783739e+01 1.517783739e+01 2.639612783e+01 2.639612783e+01 6.527341748e+00 6.527341748e+00 2.919435497e+01 2.919435497e+01 1.70 1.345075402e+01 1.345075402e+01 2.373778864e+01 2.373778864e+01 5.603491967e+00 5.603491967e+00 2.638413653e+01 2.638413653e+01 1.72 1.186013612e+01 1.186013612e+01 2.127854078e+01 2.127854078e+01 4.748912237e+00 4.748912237e+00 2.377912832e+01 2.377912832e+01 1.74 1.039632630e+01 1.039632630e+01 1.900490855e+01 1.900490855e+01 3.964823730e+00 3.964823730e+00 2.136572081e+01 2.136572081e+01 1.76 9.050318299e+00 9.050318299e+00 1.690428366e+01 1.690428366e+01 3.255059196e+00 3.255059196e+00 1.913116507e+01 1.913116507e+01 1.78 7.813714215e+00 7.813714215e+00 1.496487111e+01 1.496487111e+01 2.606295749e+00 2.606295749e+00 1.706351992e+01 1.706351992e+01 1.80 6.678684506e+00 6.678684506e+00 1.317563850e+01 1.317563850e+01 2.014070138e+00 2.014070138e+00 1.515160229e+01 1.515160229e+01 1.82 5.637930537e+00 5.637930537e+00 1.152626820e+01 1.152626820e+01 1.474227447e+00 1.474227447e+00 1.338494046e+01 1.338494046e+01 1.84 4.684649618e+00 4.684649618e+00 1.000711269e+01 1.000711269e+01 9.829002292e-01 9.829002292e-01 1.175373030e+01 1.175373030e+01 1.86 3.812502245e+00 3.812502245e+00 8.609152422e+00 8.609152422e+00 5.364890391e-01 5.364890391e-01 1.024879397e+01 1.024879397e+01 1.88 3.015581514e+00 3.015581514e+00 7.323956419e+00 7.323956419e+00 1.316443012e-01 1.316443012e-01 8.861541217e+00 8.861541217e+00 1.90 2.288384490e+00 2.288384490e+00 6.143645167e+00 6.143645167e+00 -2.347506073e-01 -2.347506073e-01 7.583932972e+00 7.583932972e+00 1.92 1.625785445e+00 1.625785445e+00 5.060855854e+00 5.060855854e+00 -5.655951222e-01 -5.655951222e-01 6.408447174e+00 6.408447174e+00 1.94 1.023010842e+00 1.023010842e+00 4.068709733e+00 4.068709733e+00 -8.635861922e-01 -8.635861922e-01 5.328046655e+00 5.328046655e+00 1.96 4.756159304e-01 4.756159304e-01 3.160781465e+00 3.160781465e+00 -1.131231997e+00 -1.131231997e+00 4.336148953e+00 4.336148953e+00 1.98 -2.053710891e-02 -2.053710891e-02 2.331070398e+00 2.331070398e+00 -1.370864725e+00 -1.370864725e+00 3.426598001e+00 3.426598001e+00 2.00 -4.692996297e-01 -4.692996297e-01 1.573973563e+00 1.573973563e+00 -1.584652509e+00 -1.584652509e+00 2.593637490e+00 2.593637490e+00 2.02 -8.742556115e-01 -8.742556115e-01 8.842603907e-01 8.842603907e-01 -1.774610540e+00 -1.774610540e+00 1.831885896e+00 1.831885896e+00 2.04 -1.238739542e+00 -1.238739542e+00 2.570489475e-01 2.570489475e-01 -1.942611061e+00 -1.942611061e+00 1.136312993e+00 1.136312993e+00 2.06 -1.565853099e+00 -1.565853099e+00 -3.122170597e-01 -3.122170597e-01 -2.089511720e+00 -2.089511720e+00 5.022178315e-01 5.022178315e-01 2.08 -1.858480763e+00 -1.858480763e+00 -8.277921071e-01 -8.277921071e-01 -2.211542641e+00 -2.211542641e+00 -7.479196633e-02 -7.479196633e-02 2.10 -2.119304397e+00 -2.119304397e+00 -1.293631520e+00 -1.293631520e+00 -2.321347864e+00 -2.321347864e+00 -5.988196212e-01 -5.988196212e-01 2.12 -2.350816874e+00 -2.350816874e+00 -1.713433115e+00 -1.713433115e+00 -2.418868287e+00 -2.418868287e+00 -1.073697438e+00 -1.073697438e+00 2.14 -2.555334806e+00 -2.555334806e+00 -2.090645815e+00 -2.090645815e+00 -2.501883435e+00 -2.501883435e+00 -1.503003922e+00 -1.503003922e+00 2.16 -2.735010443e+00 -2.735010443e+00 -2.428481837e+00 -2.428481837e+00 -2.571595950e+00 -2.571595950e+00 -1.890079838e+00 -1.890079838e+00 2.18 -2.891842787e+00 -2.891842787e+00 -2.729934404e+00 -2.729934404e+00 -2.629121530e+00 -2.629121530e+00 -2.238043298e+00 -2.238043298e+00 2.20 -3.027687967e+00 -3.027687967e+00 -2.997791924e+00 -2.997791924e+00 -2.675494831e+00 -2.675494831e+00 -2.549803901e+00 -2.549803901e+00 2.22 -3.144268946e+00 -3.144268946e+00 -3.234651307e+00 -3.234651307e+00 -2.711674994e+00 -2.711674994e+00 -2.828081594e+00 -2.828081594e+00 2.24 -3.243184571e+00 -3.243184571e+00 -3.442930422e+00 -3.442930422e+00 -2.738550791e+00 -2.738550791e+00 -3.075442214e+00 -3.075442214e+00 2.26 -3.325922331e+00 -3.325922331e+00 -3.624879788e+00 -3.624879788e+00 -2.756945441e+00 -2.756945441e+00 -3.294191716e+00 -3.294191716e+00 2.28 -3.394388806e+00 -3.394388806e+00 -3.782593511e+00 -3.782593511e+00 -2.767621097e+00 -2.767621097e+00 -3.486510965e+00 -3.486510965e+00 2.30 -3.451726982e+00 -3.451726982e+00 -3.918019549e+00 -3.918019549e+00 -2.771283045e+00 -2.771283045e+00 -3.654998568e+00 -3.654998568e+00 2.32 -3.494876667e+00 -3.494876667e+00 -4.032969309e+00 -4.032969309e+00 -2.768583609e+00 -2.768583609e+00 -3.808029473e+00 -3.808029473e+00 2.34 -3.525560112e+00 -3.525560112e+00 -4.129126649e+00 -4.129126649e+00 -2.760125813e+00 -2.760125813e+00 -3.946410480e+00 -3.946410480e+00 2.36 -3.546004122e+00 -3.546004122e+00 -4.208056305e+00 -4.208056305e+00 -2.746466782e+00 -2.746466782e+00 -4.051796056e+00 -4.051796056e+00 2.38 -3.557146352e+00 -3.557146352e+00 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