# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--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 nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan 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 4.261369441e+02 4.261369441e+02 nan nan 0.78 nan nan nan nan 3.952413178e+02 3.952413178e+02 nan nan 0.80 nan nan nan nan 3.665364646e+02 3.665364646e+02 nan nan 0.82 nan nan nan nan 3.398650709e+02 3.398650709e+02 nan nan 0.84 5.449836186e+02 5.449836186e+02 nan nan 3.150815337e+02 3.150815337e+02 nan nan 0.86 5.067859095e+02 5.067859095e+02 nan nan 2.920510418e+02 2.920510418e+02 nan nan 0.88 4.711461884e+02 4.711461884e+02 nan nan 2.706487343e+02 2.706487343e+02 nan nan 0.90 4.378970447e+02 4.378970447e+02 nan nan 2.507589279e+02 2.507589279e+02 nan nan 0.92 4.068818945e+02 4.068818945e+02 5.730189130e+02 5.730189130e+02 2.322744083e+02 2.322744083e+02 nan nan 0.94 3.779542842e+02 3.779542842e+02 5.341203949e+02 5.341203949e+02 2.150957801e+02 2.150957801e+02 5.454925123e+02 5.454925123e+02 0.96 3.509772372e+02 3.509772372e+02 4.977181564e+02 4.977181564e+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 2.805093403e+02 2.805093403e+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 1.244479826e+02 1.244479826e+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 9.779257441e+01 9.779257441e+01 2.688712063e+02 2.688712063e+02 1.16 1.640179677e+02 1.640179677e+02 2.411392211e+02 2.411392211e+02 9.014218745e+01 9.014218745e+01 2.500111324e+02 2.500111324e+02 1.18 1.516282265e+02 1.516282265e+02 2.237838152e+02 2.237838152e+02 8.303841862e+01 8.303841862e+01 2.323746465e+02 2.323746465e+02 1.20 1.400972472e+02 1.400972472e+02 2.075771373e+02 2.075771373e+02 7.644324695e+01 7.644324695e+01 2.158855245e+02 2.158855245e+02 1.22 1.293678097e+02 1.293678097e+02 1.924464181e+02 1.924464181e+02 7.032130941e+01 7.032130941e+01 2.004721706e+02 2.004721706e+02 1.24 1.193864270e+02 1.193864270e+02 1.783233679e+02 1.783233679e+02 6.463970988e+01 6.463970988e+01 1.860673405e+02 1.860673405e+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 5.447722855e+01 5.447722855e+01 1.600344930e+02 1.600344930e+02 1.30 9.344678710e+01 9.344678710e+01 1.413789791e+02 1.413789791e+02 4.994136449e+01 4.994136449e+01 1.482914864e+02 1.482914864e+02 1.32 8.598930941e+01 8.598930941e+01 1.306841918e+02 1.306841918e+02 4.573558271e+01 4.573558271e+01 1.373265791e+02 1.373265791e+02 1.34 7.906054430e+01 7.906054430e+01 1.207139189e+02 1.207139189e+02 4.183692140e+01 4.183692140e+01 1.270906856e+02 1.270906856e+02 1.36 7.262485593e+01 7.262485593e+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 5.117893808e+01 5.117893808e+01 8.019873411e+01 8.019873411e+01 2.625174768e+01 2.625174768e+01 8.532907193e+01 8.532907193e+01 1.46 4.675089416e+01 4.675089416e+01 7.369339308e+01 7.369339308e+01 2.379505523e+01 2.379505523e+01 7.859277810e+01 7.859277810e+01 1.48 4.264627932e+01 4.264627932e+01 6.764171656e+01 6.764171656e+01 2.152344950e+01 2.152344950e+01 7.231669069e+01 7.231669069e+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 3.532033637e+01 3.532033637e+01 5.678270091e+01 5.678270091e+01 1.748446595e+01 1.748446595e+01 6.102884709e+01 6.102884709e+01 1.54 3.205907264e+01 3.205907264e+01 5.192157951e+01 5.192157951e+01 1.569373663e+01 1.569373663e+01 5.596340952e+01 5.596340952e+01 1.56 2.904118267e+01 2.904118267e+01 4.740633645e+01 4.740633645e+01 1.404127271e+01 1.404127271e+01 5.125060083e+01 5.125060083e+01 1.58 2.624985930e+01 2.624985930e+01 4.321413932e+01 4.321413932e+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 9.819075281e+00 9.819075281e+00 3.900648218e+01 3.900648218e+01 1.64 1.908356327e+01 1.908356327e+01 3.236866934e+01 3.236866934e+01 8.628443632e+00 8.628443632e+00 3.548950465e+01 3.548950465e+01 1.66 1.705174047e+01 1.705174047e+01 2.926795907e+01 2.926795907e+01 7.533482022e+00 7.533482022e+00 3.222431000e+01 3.222431000e+01 1.68 1.517783739e+01 1.517783739e+01 2.639612783e+01 2.639612783e+01 6.527341746e+00 6.527341746e+00 2.919435496e+01 2.919435496e+01 1.70 1.345075402e+01 1.345075402e+01 2.373778863e+01 2.373778863e+01 5.603644468e+00 5.603644468e+00 2.638413652e+01 2.638413652e+01 1.72 1.186013612e+01 1.186013612e+01 2.127854077e+01 2.127854077e+01 4.756450230e+00 4.756450230e+00 2.377912831e+01 2.377912831e+01 1.74 1.039632630e+01 1.039632630e+01 1.900490855e+01 1.900490855e+01 3.980227665e+00 3.980227665e+00 2.136572080e+01 2.136572080e+01 1.76 9.050318295e+00 9.050318295e+00 1.690428365e+01 1.690428365e+01 3.269826251e+00 3.269826251e+00 1.913116507e+01 1.913116507e+01 1.78 7.813714214e+00 7.813714214e+00 1.496487111e+01 1.496487111e+01 2.620450475e+00 2.620450475e+00 1.706351992e+01 1.706351992e+01 1.80 6.678684503e+00 6.678684503e+00 1.317563849e+01 1.317563849e+01 2.027635757e+00 2.027635757e+00 1.515160228e+01 1.515160228e+01 1.82 5.637930537e+00 5.637930537e+00 1.152626820e+01 1.152626820e+01 1.487226018e+00 1.487226018e+00 1.338494046e+01 1.338494046e+01 1.84 4.684649616e+00 4.684649616e+00 1.000711268e+01 1.000711268e+01 9.953527810e-01 9.953527810e-01 1.175373030e+01 1.175373030e+01 1.86 3.812502244e+00 3.812502244e+00 8.609152422e+00 8.609152422e+00 5.484156866e-01 5.484156866e-01 1.024879397e+01 1.024879397e+01 1.88 3.015581514e+00 3.015581514e+00 7.323956419e+00 7.323956419e+00 1.430643378e-01 1.430643378e-01 8.861541217e+00 8.861541217e+00 1.90 2.288384490e+00 2.288384490e+00 6.143645167e+00 6.143645167e+00 -2.238186283e-01 -2.238186283e-01 7.583932971e+00 7.583932971e+00 1.92 1.625785445e+00 1.625785445e+00 5.060855855e+00 5.060855855e+00 -5.554128192e-01 -5.554128192e-01 6.408447175e+00 6.408447175e+00 1.94 1.023010841e+00 1.023010841e+00 4.068709732e+00 4.068709732e+00 -8.601560385e-01 -8.601560385e-01 5.328046654e+00 5.328046654e+00 1.96 4.756159317e-01 4.756159317e-01 3.160781467e+00 3.160781467e+00 -1.131231996e+00 -1.131231996e+00 4.336148954e+00 4.336148954e+00 1.98 -2.053710892e-02 -2.053710892e-02 2.331070398e+00 2.331070398e+00 -1.370864725e+00 -1.370864725e+00 3.426598001e+00 3.426598001e+00 2.00 -4.692996286e-01 -4.692996286e-01 1.573973564e+00 1.573973564e+00 -1.584652508e+00 -1.584652508e+00 2.593637491e+00 2.593637491e+00 2.02 -8.742556115e-01 -8.742556115e-01 8.842603905e-01 8.842603905e-01 -1.774610540e+00 -1.774610540e+00 1.831885896e+00 1.831885896e+00 2.04 -1.238739542e+00 -1.238739542e+00 2.570489487e-01 2.570489487e-01 -1.942611457e+00 -1.942611457e+00 1.136312993e+00 1.136312993e+00 2.06 -1.565853099e+00 -1.565853099e+00 -3.122163162e-01 -3.122163162e-01 -2.090395010e+00 -2.090395010e+00 5.022178314e-01 5.022178314e-01 2.08 -1.858480763e+00 -1.858480763e+00 -8.277854734e-01 -8.277854734e-01 -2.219577104e+00 -2.219577104e+00 -7.479196608e-02 -7.479196607e-02 2.10 -2.119304398e+00 -2.119304398e+00 -1.293622700e+00 -1.293622700e+00 -2.331658213e+00 -2.331658213e+00 -5.988196215e-01 -5.988196215e-01 2.12 -2.350816874e+00 -2.350816874e+00 -1.713424654e+00 -1.713424654e+00 -2.428031244e+00 -2.428031244e+00 -1.073697439e+00 -1.073697439e+00 2.14 -2.555334806e+00 -2.555334806e+00 -2.090637695e+00 -2.090637695e+00 -2.509988866e+00 -2.509988866e+00 -1.503003923e+00 -1.503003923e+00 2.16 -2.735010444e+00 -2.735010444e+00 -2.428474046e+00 -2.428474046e+00 -2.578730352e+00 -2.578730352e+00 -1.890079839e+00 -1.890079839e+00 2.18 -2.891842787e+00 -2.891842787e+00 -2.729926925e+00 -2.729926925e+00 -2.635367957e+00 -2.635367957e+00 -2.238043298e+00 -2.238043298e+00 2.20 -3.027687967e+00 -3.027687967e+00 -2.997784745e+00 -2.997784745e+00 -2.680932877e+00 -2.680932877e+00 -2.549803898e+00 -2.549803898e+00 2.22 -3.144268947e+00 -3.144268947e+00 -3.234644414e+00 -3.234644414e+00 -2.716380799e+00 -2.716380799e+00 -2.828076005e+00 -2.828076005e+00 2.24 -3.243184572e+00 -3.243184572e+00 -3.442923805e+00 -3.442923805e+00 -2.742597086e+00 -2.742597086e+00 -3.075391204e+00 -3.075391204e+00 2.26 -3.325918034e+00 -3.325918034e+00 -3.624873434e+00 -3.624873434e+00 -2.760401609e+00 -2.760401609e+00 -3.294109991e+00 -3.294109991e+00 2.28 -3.393844770e+00 -3.393844770e+00 -3.782587411e+00 -3.782587411e+00 -2.770553262e+00 -2.770553262e+00 -3.486432731e+00 -3.486432731e+00 2.30 -3.448239834e+00 -3.448239834e+00 -3.918013692e+00 -3.918013692e+00 -2.773754151e+00 -2.773754151e+00 -3.654409942e+00 -3.654409942e+00 2.32 -3.490284787e+00 -3.490284787e+00 -4.032964045e+00 -4.032964045e+00 -2.770555136e+00 -2.770555136e+00 -3.799951934e+00 -3.799951934e+00 2.34 -3.521074123e+00 -3.521074123e+00 -4.129124866e+00 -4.129124866e+00 -2.760813832e+00 -2.760813832e+00 -3.924837859e+00 -3.924837859e+00 2.36 -3.541621274e+00 -3.541621274e+00 -4.208056306e+00 -4.208056306e+00 -2.746466782e+00 -2.746466782e+00 -4.030724184e+00 -4.030724184e+00 2.38 -3.552864208e+00 -3.552864208e+00 -4.271211779e+00 -4.271211779e+00 -2.728120929e+00 -2.728120929e+00 -4.119152648e+00 -4.119152648e+00 2.40 -3.555670656e+00 -3.555670656e+00 -4.319942728e+00 -4.319942728e+00 -2.705562921e+00 -2.705562921e+00 -4.191557709e+00 -4.191557709e+00 2.42 -3.550842995e+00 -3.550842995e+00 -4.355501877e+00 -4.355501877e+00 -2.679230450e+00 -2.679230450e+00 -4.249273536e+00 -4.249273536e+00 2.44 -3.539122796e+00 -3.539122796e+00 -4.379051499e+00 -4.379051499e+00 -2.649526818e+00 -2.649526818e+00 -4.293540554e+00 -4.293540554e+00 2.46 -3.521195073e+00 -3.521195073e+00 -4.391669468e+00 -4.391669468e+00 -2.616823344e+00 -2.616823344e+00 -4.325511582e+00 -4.325511582e+00 2.48 -3.497692241e+00 -3.497692241e+00 -4.394354930e+00 -4.394354930e+00 -2.581461617e+00 -2.581461617e+00 -4.346257588e+00 -4.346257588e+00 2.50 -3.469197818e+00 -3.469197818e+00 -4.388033610e+00 -4.388033610e+00 -2.543755592e+00 -2.543755592e+00 -4.356775402e+00 -4.356775402e+00 2.52 -3.436249864e+00 -3.436249864e+00 -4.373562772e+00 -4.373562772e+00 -2.503993548e+00 -2.503993548e+00 -4.358005960e+00 -4.358005960e+00 2.54 -3.399344201e+00 -3.399344201e+00 -4.351735866e+00 -4.351735866e+00 -2.462439910e+00 -2.462439910e+00 -4.350782870e+00 -4.350782870e+00 2.56 -3.359029856e+00 -3.359029856e+00 -4.323286864e+00 -4.323286864e+00 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