# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Bonny-G-Terentyev-D-Pasianot-R-C-et-al--Fe-Ni-Cr # implementation = 2011--Bonny-G--Fe-Ni-Cr--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 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 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 1.681379343e+03 1.681379343e+03 nan nan 0.80 nan nan nan nan 1.522279930e+03 1.522279930e+03 nan nan 0.82 nan nan nan nan 1.379237060e+03 1.379237060e+03 nan nan 0.84 nan nan nan nan 1.250526058e+03 1.250526058e+03 nan nan 0.86 nan nan nan nan 1.134570583e+03 1.134570583e+03 nan nan 0.88 nan nan nan nan 1.030016997e+03 1.030016997e+03 nan nan 0.90 1.630962464e+03 1.630962464e+03 nan nan 9.357324984e+02 9.357324984e+02 nan nan 0.92 1.493994704e+03 1.493994704e+03 nan nan 8.507372148e+02 8.507372148e+02 nan nan 0.94 1.369045030e+03 1.369045030e+03 nan nan 7.741527478e+02 7.741527478e+02 nan nan 0.96 1.254963833e+03 1.254963833e+03 nan nan 7.051131888e+02 7.051131888e+02 nan nan 0.98 1.150641068e+03 1.150641068e+03 nan nan 6.428080768e+02 6.428080768e+02 nan nan 1.00 1.055087889e+03 1.055087889e+03 1.490836489e+03 1.490836489e+03 5.864879671e+02 5.864879671e+02 1.594028620e+03 1.594028620e+03 1.02 9.674990765e+02 9.674990765e+02 1.376528897e+03 1.376528897e+03 5.354800292e+02 5.354800292e+02 1.472783425e+03 1.472783425e+03 1.04 8.871941827e+02 8.871941827e+02 1.271515648e+03 1.271515648e+03 4.891871091e+02 4.891871091e+02 1.361617322e+03 1.361617322e+03 1.06 8.135575744e+02 8.135575744e+02 1.174810601e+03 1.174810601e+03 4.470799430e+02 4.470799430e+02 1.259552219e+03 1.259552219e+03 1.08 7.460533666e+02 7.460533666e+02 1.085597516e+03 1.085597516e+03 4.087235919e+02 4.087235919e+02 1.165698922e+03 1.165698922e+03 1.10 6.841678385e+02 6.841678385e+02 1.003287053e+03 1.003287053e+03 3.737740491e+02 3.737740491e+02 1.079250534e+03 1.079250534e+03 1.12 6.274140152e+02 6.274140152e+02 9.273208654e+02 9.273208654e+02 3.419287362e+02 3.419287362e+02 9.994455657e+02 9.994455657e+02 1.14 5.753385032e+02 5.753385032e+02 8.571372925e+02 8.571372925e+02 3.128793826e+02 3.128793826e+02 9.255761557e+02 9.255761557e+02 1.16 5.275170178e+02 5.275170178e+02 7.922392469e+02 7.922392469e+02 2.863312079e+02 2.863312079e+02 8.570674739e+02 8.570674739e+02 1.18 4.835875400e+02 4.835875400e+02 7.321483202e+02 7.321483202e+02 2.620103296e+02 2.620103296e+02 7.934335222e+02 7.934335222e+02 1.20 4.432656859e+02 4.432656859e+02 6.764142416e+02 6.764142416e+02 2.396558703e+02 2.396558703e+02 7.342704678e+02 7.342704678e+02 1.22 4.062533817e+02 4.062533817e+02 6.246258149e+02 6.246258149e+02 2.190141913e+02 2.190141913e+02 6.792618039e+02 6.792618039e+02 1.24 3.722629811e+02 3.722629811e+02 5.764266156e+02 5.764266156e+02 1.998574268e+02 1.998574268e+02 6.281107622e+02 6.281107622e+02 1.26 3.410363988e+02 3.410363988e+02 5.315353693e+02 5.315353693e+02 1.820360847e+02 1.820360847e+02 5.805346634e+02 5.805346634e+02 1.28 3.123309488e+02 3.123309488e+02 4.897108676e+02 4.897108676e+02 1.654439877e+02 1.654439877e+02 5.362808632e+02 5.362808632e+02 1.30 2.859275923e+02 2.859275923e+02 4.507283315e+02 4.507283315e+02 1.499749726e+02 1.499749726e+02 4.951172480e+02 4.951172480e+02 1.32 2.616247658e+02 2.616247658e+02 4.144124789e+02 4.144124789e+02 1.355498531e+02 1.355498531e+02 4.568198266e+02 4.568198266e+02 1.34 2.392339515e+02 2.392339515e+02 3.806160602e+02 3.806160602e+02 1.221124466e+02 1.221124466e+02 4.211606347e+02 4.211606347e+02 1.36 2.185726620e+02 2.185726620e+02 3.491768271e+02 3.491768271e+02 1.096003248e+02 1.096003248e+02 3.879390242e+02 3.879390242e+02 1.38 1.994715238e+02 1.994715238e+02 3.199463484e+02 3.199463484e+02 9.795581131e+01 9.795581131e+01 3.569708946e+02 3.569708946e+02 1.40 1.817646012e+02 1.817646012e+02 2.927912094e+02 2.927912094e+02 8.712441411e+01 8.712441411e+01 3.280913162e+02 3.280913162e+02 1.42 1.652857238e+02 1.652857238e+02 2.675909403e+02 2.675909403e+02 7.705600523e+01 7.705600523e+01 3.011555663e+02 3.011555663e+02 1.44 1.499018791e+02 1.499018791e+02 2.442375588e+02 2.442375588e+02 6.770551100e+01 6.770551100e+01 2.760402456e+02 2.760402456e+02 1.46 1.355409445e+02 1.355409445e+02 2.226106998e+02 2.226106998e+02 5.902230025e+01 5.902230025e+01 2.526443498e+02 2.526443498e+02 1.48 1.221372368e+02 1.221372368e+02 2.025837106e+02 2.025837106e+02 5.095284816e+01 5.095284816e+01 2.308646679e+02 2.308646679e+02 1.50 1.096249115e+02 1.096249115e+02 1.840536997e+02 1.840536997e+02 4.345573794e+01 4.345573794e+01 2.105983640e+02 2.105983640e+02 1.52 9.795387094e+01 9.795387094e+01 1.669230396e+02 1.669230396e+02 3.649268553e+01 3.649268553e+01 1.917569204e+02 1.917569204e+02 1.54 8.707982930e+01 8.707982930e+01 1.510910644e+02 1.510910644e+02 3.011220808e+01 3.011220808e+01 1.742564601e+02 1.742564601e+02 1.56 7.695753669e+01 7.695753669e+01 1.364652788e+02 1.364652788e+02 2.455159324e+01 2.455159324e+01 1.580140508e+02 1.580140508e+02 1.58 6.754804134e+01 6.754804134e+01 1.229699478e+02 1.229699478e+02 2.002066758e+01 2.002066758e+01 1.429494032e+02 1.429494032e+02 1.60 5.881344701e+01 5.881344701e+01 1.105380183e+02 1.105380183e+02 1.632146951e+01 1.632146951e+01 1.289863651e+02 1.289863651e+02 1.62 5.071746223e+01 5.071746223e+01 9.909336830e+01 9.909336830e+01 1.328474095e+01 1.328474095e+01 1.160513255e+02 1.160513255e+02 1.64 4.323003795e+01 4.323003795e+01 8.855286594e+01 8.855286594e+01 1.077728325e+01 1.077728325e+01 1.040762704e+02 1.040762704e+02 1.66 3.631777097e+01 3.631777097e+01 7.883862460e+01 7.883862460e+01 8.694354248e+00 8.694354248e+00 9.299571109e+01 9.299571109e+01 1.68 2.993830773e+01 2.993830773e+01 6.987767980e+01 6.987767980e+01 6.952800467e+00 6.952800467e+00 8.274607710e+01 8.274607710e+01 1.70 2.405196425e+01 2.405196425e+01 6.159868920e+01 6.159868920e+01 5.487766116e+00 5.487766116e+00 7.326989438e+01 7.326989438e+01 1.72 1.875450864e+01 1.875450864e+01 5.393242265e+01 5.393242265e+01 4.248628123e+00 4.248628123e+00 6.451519692e+01 6.451519692e+01 1.74 1.436463637e+01 1.436463637e+01 4.681281135e+01 4.681281135e+01 3.194796540e+00 3.194796540e+00 5.643432383e+01 5.643432383e+01 1.76 1.087450941e+01 1.087450941e+01 4.018582708e+01 4.018582708e+01 2.294010300e+00 2.294010300e+00 4.898621982e+01 4.898621982e+01 1.78 8.099604355e+00 8.099604355e+00 3.401615588e+01 3.401615588e+01 1.522941409e+00 1.522941409e+00 4.213082597e+01 4.213082597e+01 1.80 5.895989526e+00 5.895989526e+00 2.827572075e+01 2.827572075e+01 8.640943055e-01 8.640943055e-01 3.582573007e+01 3.582573007e+01 1.82 4.151941786e+00 4.151941786e+00 2.294234567e+01 2.294234567e+01 3.040234917e-01 3.040234917e-01 3.002893611e+01 3.002893611e+01 1.84 2.776937189e+00 2.776937189e+00 1.801435867e+01 1.801435867e+01 -1.676048093e-01 -1.676048093e-01 2.469972497e+01 2.469972497e+01 1.86 1.696251841e+00 1.696251841e+00 1.370847261e+01 1.370847261e+01 -5.607219281e-01 -5.607219281e-01 1.979808396e+01 1.979808396e+01 1.88 8.494563084e-01 8.494563084e-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 -3.329854075e-01 -3.329854075e-01 5.316546222e+00 5.316546222e+00 -1.361916130e+00 -1.361916130e+00 8.842863401e+00 8.842863401e+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 -1.614534063e+00 -1.614534063e+00 2.078865356e-01 2.078865356e-01 -1.873695088e+00 -1.873695088e+00 2.118568817e+00 2.118568817e+00 2.02 -1.845348885e+00 -1.845348885e+00 -5.094267686e-01 -5.094267686e-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 -9.079087682e-01 -9.079087682e-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 -3.979660289e+00 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