# 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 = CrNi # 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 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 nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 1.042715775e+04 1.042715775e+04 nan nan 0.80 nan nan nan nan 9.403437419e+03 9.403437419e+03 nan nan 0.82 nan nan nan nan 8.486400590e+03 8.486400590e+03 nan nan 0.84 nan nan nan nan 7.663416419e+03 7.663416419e+03 nan nan 0.86 nan nan nan nan 6.923173517e+03 6.923173517e+03 nan nan 0.88 nan nan nan nan 6.256266189e+03 6.256266189e+03 nan nan 0.90 9.983608002e+03 9.983608002e+03 nan nan 5.654198080e+03 5.654198080e+03 nan nan 0.92 9.104159977e+03 9.104159977e+03 nan nan 5.109797252e+03 5.109797252e+03 nan nan 0.94 8.305638677e+03 8.305638677e+03 nan nan 4.617254058e+03 4.617254058e+03 nan nan 0.96 7.579590203e+03 7.579590203e+03 nan nan 4.170893443e+03 4.170893443e+03 nan nan 0.98 6.918099469e+03 6.918099469e+03 nan nan 3.765686684e+03 3.765686684e+03 nan nan 1.00 6.314407438e+03 6.314407438e+03 9.075689418e+03 9.075689418e+03 3.397203966e+03 3.397203966e+03 9.744714497e+03 9.744714497e+03 1.02 5.763079406e+03 5.763079406e+03 8.335495739e+03 8.335495739e+03 3.061630340e+03 3.061630340e+03 8.959695016e+03 8.959695016e+03 1.04 5.258832683e+03 5.258832683e+03 7.657600589e+03 7.657600589e+03 2.755548732e+03 2.755548732e+03 8.240755137e+03 8.240755137e+03 1.06 4.796993321e+03 4.796993321e+03 7.035992097e+03 7.035992097e+03 2.476048329e+03 2.476048329e+03 7.581440315e+03 7.581440315e+03 1.08 4.373823199e+03 4.373823199e+03 6.464910081e+03 6.464910081e+03 2.220396399e+03 2.220396399e+03 6.976014976e+03 6.976014976e+03 1.10 3.985706345e+03 3.985706345e+03 5.939867597e+03 5.939867597e+03 1.986311869e+03 1.986311869e+03 6.419436761e+03 6.419436761e+03 1.12 3.629274643e+03 3.629274643e+03 5.456674884e+03 5.456674884e+03 1.771870155e+03 1.771870155e+03 5.907054220e+03 5.907054220e+03 1.14 3.301508188e+03 3.301508188e+03 5.011396758e+03 5.011396758e+03 1.575158736e+03 1.575158736e+03 5.434600957e+03 5.434600957e+03 1.16 2.999717482e+03 2.999717482e+03 4.600773038e+03 4.600773038e+03 1.394425773e+03 1.394425773e+03 4.998404486e+03 4.998404486e+03 1.18 2.721657124e+03 2.721657124e+03 4.221627345e+03 4.221627345e+03 1.228159909e+03 1.228159909e+03 4.595248691e+03 4.595248691e+03 1.20 2.465387264e+03 2.465387264e+03 3.870974477e+03 3.870974477e+03 1.074945242e+03 1.074945242e+03 4.222317159e+03 4.222317159e+03 1.22 2.229000903e+03 2.229000903e+03 3.546296007e+03 3.546296007e+03 9.335170081e+02 9.335170081e+02 3.877105524e+03 3.877105524e+03 1.24 2.010710147e+03 2.010710147e+03 3.245568421e+03 3.245568421e+03 8.028573504e+02 8.028573504e+02 3.557256824e+03 3.557256824e+03 1.26 1.808953816e+03 1.808953816e+03 2.966829703e+03 2.966829703e+03 6.820767115e+02 6.820767115e+02 3.260614096e+03 3.260614096e+03 1.28 1.622327479e+03 1.622327479e+03 2.708216133e+03 2.708216133e+03 5.703731984e+02 5.703731984e+02 2.985344852e+03 2.985344852e+03 1.30 1.449592491e+03 1.449592491e+03 2.467990436e+03 2.467990436e+03 4.668701157e+02 4.668701157e+02 2.729782748e+03 2.729782748e+03 1.32 1.289622738e+03 1.289622738e+03 2.244806963e+03 2.244806963e+03 3.714414451e+02 3.714414451e+02 2.492336598e+03 2.492336598e+03 1.34 1.141423487e+03 1.141423487e+03 2.037467724e+03 2.037467724e+03 2.889876845e+02 2.889876845e+02 2.271486096e+03 2.271486096e+03 1.36 1.003942509e+03 1.003942509e+03 1.844633474e+03 1.844633474e+03 2.253671746e+02 2.253671746e+02 2.065953934e+03 2.065953934e+03 1.38 8.762411001e+02 8.762411001e+02 1.665136419e+03 1.665136419e+03 1.766550408e+02 1.766550408e+02 1.874610119e+03 1.874610119e+03 1.40 7.574804725e+02 7.574804725e+02 1.497947370e+03 1.497947370e+03 1.391915488e+02 1.391915488e+02 1.696290981e+03 1.696290981e+03 1.42 6.468773170e+02 6.468773170e+02 1.342181350e+03 1.342181350e+03 1.102478718e+02 1.102478718e+02 1.529937967e+03 1.529937967e+03 1.44 5.437680324e+02 5.437680324e+02 1.197098219e+03 1.197098219e+03 8.778888097e+01 8.778888097e+01 1.374676443e+03 1.374676443e+03 1.46 4.476831809e+02 4.476831809e+02 1.061913317e+03 1.061913317e+03 7.027205583e+01 7.027205583e+01 1.229793183e+03 1.229793183e+03 1.48 3.584726411e+02 3.584726411e+02 9.358343761e+02 9.358343761e+02 5.652441397e+01 5.652441397e+01 1.094571941e+03 1.094571941e+03 1.50 2.804903843e+02 2.804903843e+02 8.182215985e+02 8.182215985e+02 4.567051506e+01 4.567051506e+01 9.682758824e+02 9.682758824e+02 1.52 2.193768629e+02 2.193768629e+02 7.084578645e+02 7.084578645e+02 3.704251178e+01 3.704251178e+01 8.502736071e+02 8.502736071e+02 1.54 1.718573551e+02 1.718573551e+02 6.059168330e+02 6.059168330e+02 3.013029941e+01 3.013029941e+01 7.400127814e+02 7.400127814e+02 1.56 1.347891714e+02 1.347891714e+02 5.100712354e+02 5.100712354e+02 2.455159324e+01 2.455159324e+01 6.369412344e+02 6.369412344e+02 1.58 1.057974561e+02 1.057974561e+02 4.205328415e+02 4.205328415e+02 2.002066758e+01 2.002066758e+01 5.405305072e+02 5.405305072e+02 1.60 8.306268803e+01 8.306268803e+01 3.373217956e+02 3.373217956e+02 1.632146951e+01 1.632146951e+01 4.503231668e+02 4.503231668e+02 1.62 6.518928792e+01 6.518928792e+01 2.654525210e+02 2.654525210e+02 1.328474095e+01 1.328474095e+01 3.659035068e+02 3.659035068e+02 1.64 5.111564728e+01 5.111564728e+01 2.089222921e+02 2.089222921e+02 1.077728325e+01 1.077728325e+01 2.897330029e+02 2.897330029e+02 1.66 4.001641241e+01 4.001641241e+01 1.645263283e+02 1.645263283e+02 8.694354248e+00 8.694354248e+00 2.286334480e+02 2.286334480e+02 1.68 3.123871366e+01 3.123871366e+01 1.296225751e+02 1.296225751e+02 6.952800467e+00 6.952800467e+00 1.804231407e+02 1.804231407e+02 1.70 2.427953980e+01 2.427953980e+01 1.021384883e+02 1.021384883e+02 5.487766116e+00 5.487766116e+00 1.423276869e+02 1.423276869e+02 1.72 1.875450864e+01 1.875450864e+01 8.045263550e+01 8.045263550e+01 4.248628124e+00 4.248628124e+00 1.121851494e+02 1.121851494e+02 1.74 1.436463637e+01 1.436463637e+01 6.330049975e+01 6.330049975e+01 3.194796540e+00 3.194796540e+00 8.831684065e+01 8.831684065e+01 1.76 1.087450941e+01 1.087450941e+01 4.970008076e+01 4.970008076e+01 2.294010300e+00 2.294010300e+00 6.941886369e+01 6.941886369e+01 1.78 8.099604355e+00 8.099604355e+00 3.889716838e+01 3.889716838e+01 1.522941408e+00 1.522941408e+00 5.445827125e+01 5.445827125e+01 1.80 5.895989526e+00 5.895989526e+00 3.030745632e+01 3.030745632e+01 8.640943055e-01 8.640943055e-01 4.261281952e+01 4.261281952e+01 1.82 4.151941786e+00 4.151941786e+00 2.347604354e+01 2.347604354e+01 3.040234918e-01 3.040234918e-01 3.323784279e+01 3.323784279e+01 1.84 2.776937189e+00 2.776937189e+00 1.803986687e+01 1.803986687e+01 -1.676048093e-01 -1.676048093e-01 2.582560773e+01 2.582560773e+01 1.86 1.696251841e+00 1.696251841e+00 1.370847261e+01 1.370847261e+01 -5.607219281e-01 -5.607219281e-01 1.997255116e+01 1.997255116e+01 1.88 8.494563082e-01 8.494563082e-01 1.025577971e+01 1.025577971e+01 -8.846911838e-01 -8.846911838e-01 1.535660130e+01 1.535660130e+01 1.90 1.869678802e-01 1.869678802e-01 7.505141597e+00 7.505141597e+00 -1.148696602e+00 -1.148696602e+00 1.171700451e+01 1.171700451e+01 1.92 -3.329854076e-01 -3.329854076e-01 5.316546222e+00 5.316546222e+00 -1.361916130e+00 -1.361916130e+00 8.842863400e+00 8.842863400e+00 1.94 -7.460611814e-01 -7.460611814e-01 3.577286932e+00 3.577286932e+00 -1.533007650e+00 -1.533007650e+00 6.564689814e+00 6.564689814e+00 1.96 -1.081738772e+00 -1.081738772e+00 2.194989903e+00 2.194989903e+00 -1.669719443e+00 -1.669719443e+00 4.750154152e+00 4.750154152e+00 1.98 -1.364717085e+00 -1.364717085e+00 1.092834538e+00 1.092834538e+00 -1.780399977e+00 -1.780399977e+00 3.296088101e+00 3.296088101e+00 2.00 -1.614534069e+00 -1.614534069e+00 2.078865269e-01 2.078865269e-01 -1.873695092e+00 -1.873695092e+00 2.118568808e+00 2.118568808e+00 2.02 -1.845348885e+00 -1.845348885e+00 -5.094267687e-01 -5.094267687e-01 -1.956366299e+00 -1.956366299e+00 1.150104761e+00 1.150104761e+00 2.04 -2.061984621e+00 -2.061984621e+00 -1.092322609e+00 -1.092322609e+00 -2.030309404e+00 -2.030309404e+00 3.438167290e-01 3.438167290e-01 2.06 -2.265410385e+00 -2.265410385e+00 -1.565779926e+00 -1.565779926e+00 -2.096236027e+00 -2.096236027e+00 -3.339830792e-01 -3.339830792e-01 2.08 -2.455585939e+00 -2.455585939e+00 -1.951221540e+00 -1.951221540e+00 -2.155141934e+00 -2.155141934e+00 -9.079087683e-01 -9.079087683e-01 2.10 -2.631632855e+00 -2.631632855e+00 -2.266770863e+00 -2.266770863e+00 -2.208016387e+00 -2.208016387e+00 -1.396801141e+00 -1.396801141e+00 2.12 -2.791727551e+00 -2.791727551e+00 -2.527032633e+00 -2.527032633e+00 -2.255568466e+00 -2.255568466e+00 -1.815142858e+00 -1.815142858e+00 2.14 -2.934488136e+00 -2.934488136e+00 -2.743398213e+00 -2.743398213e+00 -2.298458806e+00 -2.298458806e+00 -2.173970663e+00 -2.173970663e+00 2.16 -3.058796308e+00 -3.058796308e+00 -2.924295835e+00 -2.924295835e+00 -2.337094856e+00 -2.337094856e+00 -2.482216604e+00 -2.482216604e+00 2.18 -3.163767156e+00 -3.163767156e+00 -3.076585233e+00 -3.076585233e+00 -2.371738608e+00 -2.371738608e+00 -2.746898651e+00 -2.746898651e+00 2.20 -3.249401868e+00 -3.249401868e+00 -3.205775648e+00 -3.205775648e+00 -2.402593086e+00 -2.402593086e+00 -2.973452155e+00 -2.973452155e+00 2.22 -3.317743533e+00 -3.317743533e+00 -3.316089873e+00 -3.316089873e+00 -2.429835505e+00 -2.429835505e+00 -3.165984977e+00 -3.165984977e+00 2.24 -3.370921126e+00 -3.370921126e+00 -3.411027364e+00 -3.411027364e+00 -2.453654595e+00 -2.453654595e+00 -3.328108275e+00 -3.328108275e+00 2.26 -3.410320359e+00 -3.410320359e+00 -3.493701826e+00 -3.493701826e+00 -2.474388174e+00 -2.474388174e+00 -3.463344712e+00 -3.463344712e+00 2.28 -3.437202158e+00 -3.437202158e+00 -3.567055133e+00 -3.567055133e+00 -2.492589632e+00 -2.492589632e+00 -3.575354016e+00 -3.575354016e+00 2.30 -3.453437136e+00 -3.453437136e+00 -3.633795928e+00 -3.633795928e+00 -2.508876162e+00 -2.508876162e+00 -3.667618363e+00 -3.667618363e+00 2.32 -3.460700313e+00 -3.460700313e+00 -3.695712888e+00 -3.695712888e+00 -2.523581558e+00 -2.523581558e+00 -3.743268141e+00 -3.743268141e+00 2.34 -3.460401726e+00 -3.460401726e+00 -3.753124007e+00 -3.753124007e+00 -2.536447308e+00 -2.536447308e+00 -3.805090601e+00 -3.805090601e+00 2.36 -3.453951966e+00 -3.453951966e+00 -3.806172978e+00 -3.806172978e+00 -2.547241107e+00 -2.547241107e+00 -3.855322498e+00 -3.855322498e+00 2.38 -3.442704290e+00 -3.442704290e+00 -3.854934669e+00 -3.854934669e+00 -2.555824533e+00 -2.555824533e+00 -3.895741747e+00 -3.895741747e+00 2.40 -3.427849594e+00 -3.427849594e+00 -3.899150726e+00 -3.899150726e+00 -2.561990897e+00 -2.561990897e+00 -3.927713595e+00 -3.927713595e+00 2.42 -3.410218006e+00 -3.410218006e+00 -3.938461622e+00 -3.938461622e+00 -2.565501161e+00 -2.565501161e+00 -3.952544529e+00 -3.952544529e+00 2.44 -3.390131639e+00 -3.390131639e+00 -3.972531053e+00 -3.972531053e+00 -2.566171647e+00 -2.566171647e+00 -3.971465947e+00 -3.971465947e+00 2.46 -3.367874991e+00 -3.367874991e+00 -4.000945804e+00 -4.000945804e+00 -2.563762370e+00 -2.563762370e+00 -3.985552859e+00 -3.985552859e+00 2.48 -3.343715758e+00 -3.343715758e+00 -4.023200846e+00 -4.023200846e+00 -2.557989188e+00 -2.557989188e+00 -3.995840983e+00 -3.995840983e+00 2.50 -3.317903187e+00 -3.317903187e+00 -4.038471426e+00 -4.038471426e+00 -2.548557542e+00 -2.548557542e+00 -4.002769740e+00 -4.002769740e+00 2.52 -3.290626222e+00 -3.290626222e+00 -4.045728734e+00 -4.045728734e+00 -2.535132128e+00 -2.535132128e+00 -4.005923692e+00 -4.005923692e+00 2.54 -3.262037439e+00 -3.262037439e+00 -4.043934969e+00 -4.043934969e+00 -2.517371123e+00 -2.517371123e+00 -4.004847401e+00 -4.004847401e+00 2.56 -3.232129375e+00 -3.232129375e+00 -4.032199077e+00 -4.032199077e+00 -2.495006198e+00 -2.495006198e+00 -3.999118047e+00 -3.999118047e+00 2.58 -3.200529919e+00 -3.200529919e+00 -4.010596800e+00 -4.010596800e+00 -2.468302322e+00 -2.468302322e+00 -3.988366914e+00 -3.988366914e+00 2.60 -3.166867263e+00 -3.166867263e+00 -3.979660289e+00 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