# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2006--Lee-B-J--Fe-C # implementation = 2006--Lee-B-J--Fe-C--LAMMPS--ipr1 # composition = CFe # 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 7.904771178e+02 7.904771178e+02 nan nan 0.64 nan nan nan nan 7.204187897e+02 7.204187897e+02 nan nan 0.66 nan nan nan nan 6.565031926e+02 6.565031926e+02 nan nan 0.68 nan nan nan nan 5.981793753e+02 5.981793753e+02 nan nan 0.70 nan nan nan nan 5.449472161e+02 5.449472161e+02 nan nan 0.72 1.143648111e+03 1.143648111e+03 nan nan 4.963526720e+02 4.963526720e+02 nan nan 0.74 1.046712342e+03 1.046712342e+03 nan nan 4.519834680e+02 4.519834680e+02 nan nan 0.76 9.576964836e+02 9.576964836e+02 nan nan 4.114651847e+02 4.114651847e+02 nan nan 0.78 8.759661546e+02 8.759661546e+02 1.178662039e+03 1.178662039e+03 3.744577111e+02 3.744577111e+02 nan nan 0.80 8.009369361e+02 8.009369361e+02 1.086828917e+03 1.086828917e+03 3.406520256e+02 3.406520256e+02 1.114535021e+03 1.114535021e+03 0.82 7.320705226e+02 7.320705226e+02 1.001706023e+03 1.001706023e+03 3.097672801e+02 3.097672801e+02 1.029030366e+03 1.029030366e+03 0.84 6.688711630e+02 6.688711630e+02 9.228289510e+02 9.228289510e+02 2.815481557e+02 2.815481557e+02 9.496931334e+02 9.496931334e+02 0.86 6.108823675e+02 6.108823675e+02 8.497637651e+02 8.497637651e+02 2.557624679e+02 2.557624679e+02 8.761005374e+02 8.761005374e+02 0.88 5.576838617e+02 5.576838617e+02 7.821051080e+02 7.821051080e+02 2.321989978e+02 2.321989978e+02 8.078574190e+02 8.078574190e+02 0.90 5.088887701e+02 5.088887701e+02 7.194744154e+02 7.194744154e+02 2.106655287e+02 2.106655287e+02 7.445945220e+02 7.445945220e+02 0.92 4.641410118e+02 4.641410118e+02 6.615182399e+02 6.615182399e+02 1.909870684e+02 1.909870684e+02 6.859668708e+02 6.859668708e+02 0.94 4.231128929e+02 4.231128929e+02 6.079066739e+02 6.079066739e+02 1.730042413e+02 1.730042413e+02 6.316522469e+02 6.316522469e+02 0.96 3.855028824e+02 3.855028824e+02 5.583318672e+02 5.583318672e+02 1.565718338e+02 1.565718338e+02 5.813497566e+02 5.813497566e+02 0.98 3.510335566e+02 3.510335566e+02 5.125066335e+02 5.125066335e+02 1.415574784e+02 1.415574784e+02 5.347784861e+02 5.347784861e+02 1.00 3.194497007e+02 3.194497007e+02 4.701631395e+02 4.701631395e+02 1.278404636e+02 1.278404636e+02 4.916762376e+02 4.916762376e+02 1.02 2.905165567e+02 2.905165567e+02 4.310516739e+02 4.310516739e+02 1.153106582e+02 1.153106582e+02 4.517983424e+02 4.517983424e+02 1.04 2.640182047e+02 2.640182047e+02 3.949394893e+02 3.949394893e+02 1.038675381e+02 1.038675381e+02 4.149165452e+02 4.149165452e+02 1.06 2.397560701e+02 2.397560701e+02 3.616097145e+02 3.616097145e+02 9.341930681e+01 9.341930681e+01 3.808179574e+02 3.808179574e+02 1.08 2.175475469e+02 2.175475469e+02 3.308603325e+02 3.308603325e+02 8.388209922e+01 8.388209922e+01 3.493040730e+02 3.493040730e+02 1.10 1.972247263e+02 1.972247263e+02 3.025032200e+02 3.025032200e+02 7.517926241e+01 7.517926241e+01 3.201898451e+02 3.201898451e+02 1.12 1.786332268e+02 1.786332268e+02 2.763632455e+02 2.763632455e+02 6.724070442e+01 6.724070442e+01 2.933028190e+02 2.933028190e+02 1.14 1.616311136e+02 1.616311136e+02 2.522774222e+02 2.522774222e+02 6.000230512e+01 6.000230512e+01 2.684823176e+02 2.684823176e+02 1.16 1.460879046e+02 1.460879046e+02 2.300941129e+02 2.300941129e+02 5.340538303e+01 5.340538303e+01 2.455786775e+02 2.455786775e+02 1.18 1.318836537e+02 1.318836537e+02 2.096722838e+02 2.096722838e+02 4.739621238e+01 4.739621238e+01 2.244525321e+02 2.244525321e+02 1.20 1.189081069e+02 1.189081069e+02 1.908808034e+02 1.908808034e+02 4.192558570e+01 4.192558570e+01 2.049741387e+02 2.049741387e+02 1.22 1.070599249e+02 1.070599249e+02 1.735977863e+02 1.735977863e+02 3.694841750e+01 3.694841750e+01 1.870227470e+02 1.870227470e+02 1.24 9.624596764e+01 9.624596764e+01 1.577099761e+02 1.577099761e+02 3.242338463e+01 3.242338463e+01 1.704860075e+02 1.704860075e+02 1.26 8.638063579e+01 8.638063579e+01 1.431121683e+02 1.431121683e+02 2.831260027e+01 2.831260027e+01 1.552594163e+02 1.552594163e+02 1.28 7.738526458e+01 7.738526458e+01 1.297066685e+02 1.297066685e+02 2.458131782e+01 2.458131782e+01 1.412457949e+02 1.412457949e+02 1.30 6.918756608e+01 6.918756608e+01 1.174027852e+02 1.174027852e+02 2.119766204e+01 2.119766204e+01 1.283548020e+02 1.283548020e+02 1.32 6.172111611e+01 6.172111611e+01 1.061163542e+02 1.061163542e+02 1.813238457e+01 1.813238457e+01 1.165024769e+02 1.165024769e+02 1.34 5.492488227e+01 5.492488227e+01 9.576929419e+01 9.576929419e+01 1.535864165e+01 1.535864165e+01 1.056108115e+02 1.056108115e+02 1.36 4.874278977e+01 4.874278977e+01 8.628918972e+01 8.628918972e+01 1.285179176e+01 1.285179176e+01 9.560734888e+01 9.560734888e+01 1.38 4.312332218e+01 4.312332218e+01 7.760890196e+01 7.760890196e+01 1.058921136e+01 1.058921136e+01 8.642480838e+01 8.642480838e+01 1.40 3.801915425e+01 3.801915425e+01 6.966620398e+01 6.966620398e+01 8.550126941e+00 8.550126941e+00 7.800073403e+01 7.800073403e+01 1.42 3.338681422e+01 3.338681422e+01 6.240344003e+01 6.240344003e+01 6.715461797e+00 6.715461797e+00 7.027716580e+01 7.027716580e+01 1.44 2.918637337e+01 2.918637337e+01 5.576720700e+01 5.576720700e+01 5.067696254e+00 5.067696254e+00 6.320033205e+01 6.320033205e+01 1.46 2.538116050e+01 2.538116050e+01 4.970805683e+01 4.970805683e+01 3.590739960e+00 3.590739960e+00 5.672036187e+01 5.672036187e+01 1.48 2.193749947e+01 2.193749947e+01 4.418021855e+01 4.418021855e+01 2.269815175e+00 2.269815175e+00 5.079101617e+01 5.079101617e+01 1.50 1.882446780e+01 1.882446780e+01 3.914133876e+01 3.914133876e+01 1.091350033e+00 1.091350033e+00 4.536943629e+01 4.536943629e+01 1.52 1.601367480e+01 1.601367480e+01 3.455223946e+01 3.455223946e+01 4.288085806e-02 4.288085806e-02 4.041590916e+01 4.041590916e+01 1.54 1.347905747e+01 1.347905747e+01 3.037669200e+01 3.037669200e+01 -8.870354416e-01 -8.870354416e-01 3.589364790e+01 3.589364790e+01 1.56 1.119669295e+01 1.119669295e+01 2.658120640e+01 2.658120640e+01 -1.708903270e+00 -1.708903270e+00 3.176858697e+01 3.176858697e+01 1.58 9.144625933e+00 9.144625933e+00 2.313483481e+01 2.313483481e+01 -2.432382714e+00 -2.432382714e+00 2.800919084e+01 2.800919084e+01 1.60 7.302710096e+00 7.302710096e+00 2.000898838e+01 2.000898838e+01 -3.066319968e+00 -3.066319968e+00 2.458627557e+01 2.458627557e+01 1.62 5.652462201e+00 5.652462201e+00 1.717726665e+01 1.717726665e+01 -3.618839715e+00 -3.618839715e+00 2.147284223e+01 2.147284223e+01 1.64 4.176927958e+00 4.176927958e+00 1.461529861e+01 1.461529861e+01 -4.097395458e+00 -4.097395458e+00 1.864392155e+01 1.864392155e+01 1.66 2.860558662e+00 2.860558662e+00 1.230059478e+01 1.230059478e+01 -4.508822948e+00 -4.508822948e+00 1.607642911e+01 1.607642911e+01 1.68 1.689097744e+00 1.689097744e+00 1.021240944e+01 1.021240944e+01 -4.859389300e+00 -4.859389300e+00 1.374903030e+01 1.374903030e+01 1.70 6.494764209e-01 6.494764209e-01 8.331612542e+00 8.331612542e+00 -5.154838171e+00 -5.154838171e+00 1.164201450e+01 1.164201450e+01 1.72 -2.702822767e-01 -2.702822767e-01 6.640570513e+00 6.640570513e+00 -5.400431329e+00 -5.400431329e+00 9.737177862e+00 9.737177862e+00 1.74 -1.081151780e+00 -1.081151780e+00 5.123035420e+00 5.123035420e+00 -5.600986924e+00 -5.600986924e+00 8.017714140e+00 8.017714140e+00 1.76 -1.793183188e+00 -1.793183188e+00 3.764041966e+00 3.764041966e+00 -5.760914735e+00 -5.760914735e+00 6.468113040e+00 6.468113040e+00 1.78 -2.415579960e+00 -2.415579960e+00 2.549811757e+00 2.549811757e+00 -5.884248642e+00 -5.884248642e+00 5.074065607e+00 5.074065607e+00 1.80 -2.956766637e+00 -2.956766637e+00 1.467664373e+00 1.467664373e+00 -5.974676565e+00 -5.974676565e+00 3.822376180e+00 3.822376180e+00 1.82 -3.424452054e+00 -3.424452054e+00 5.059347788e-01 5.059347788e-01 -6.035568075e+00 -6.035568075e+00 2.700880493e+00 2.700880493e+00 1.84 -3.825687505e+00 -3.825687505e+00 -3.461056860e-01 -3.461056860e-01 -6.071967842e+00 -6.071967842e+00 1.698369503e+00 1.698369503e+00 1.86 -4.166920244e+00 -4.166920244e+00 -1.098409864e+00 -1.098409864e+00 -6.166535513e+00 -6.166535513e+00 8.045185767e-01 8.045185767e-01 1.88 -4.454042719e+00 -4.454042719e+00 -1.760099806e+00 -1.760099806e+00 -6.379010425e+00 -6.379010425e+00 9.821662769e-03 9.821662769e-03 1.90 -4.692437869e+00 -4.692437869e+00 -2.339055827e+00 -2.339055827e+00 -6.338496034e+00 -6.338496034e+00 -6.944698648e-01 -6.944698648e-01 1.92 -4.887020792e+00 -4.887020792e+00 -2.843187893e+00 -2.843187893e+00 -6.281804355e+00 -6.281804355e+00 -1.316404024e+00 -1.316404024e+00 1.94 -5.042277093e+00 -5.042277093e+00 -3.279498643e+00 -3.279498643e+00 -6.210855569e+00 -6.210855569e+00 -1.863380987e+00 -1.863380987e+00 1.96 -5.162298164e+00 -5.162298164e+00 -3.654408675e+00 -3.654408675e+00 -6.127390232e+00 -6.127390232e+00 -2.342202063e+00 -2.342202063e+00 1.98 -5.250813644e+00 -5.250813644e+00 -3.973801758e+00 -3.973801758e+00 -6.032986326e+00 -6.032986326e+00 -2.759118546e+00 -2.759118546e+00 2.00 -5.311221287e+00 -5.311221287e+00 -4.243066697e+00 -4.243066697e+00 -5.929072500e+00 -5.929072500e+00 -3.120190560e+00 -3.120190560e+00 2.02 -5.346614441e+00 -5.346614441e+00 -4.467136099e+00 -4.467136099e+00 -5.816940294e+00 -5.816940294e+00 -3.431616447e+00 -3.431616447e+00 2.04 -5.361629381e+00 -5.361629381e+00 -4.650522262e+00 -4.650522262e+00 -5.697755423e+00 -5.697755423e+00 -3.695706423e+00 -3.695706423e+00 2.06 -5.380551163e+00 -5.380551163e+00 -4.797350378e+00 -4.797350378e+00 -5.572568189e+00 -5.572568189e+00 -3.917726402e+00 -3.917726402e+00 2.08 -5.398145609e+00 -5.398145609e+00 -4.911389258e+00 -4.911389258e+00 -5.442323099e+00 -5.442323099e+00 -4.102156060e+00 -4.102156060e+00 2.10 -5.356795427e+00 -5.356795427e+00 -4.996079736e+00 -4.996079736e+00 -5.307867755e+00 -5.307867755e+00 -4.252708815e+00 -4.252708815e+00 2.12 -5.302289486e+00 -5.302289486e+00 -5.054560940e+00 -5.054560940e+00 -5.169961061e+00 -5.169961061e+00 -4.372782763e+00 -4.372782763e+00 2.14 -5.236355669e+00 -5.236355669e+00 -5.089694571e+00 -5.089694571e+00 -5.029280818e+00 -5.029280818e+00 -4.465485448e+00 -4.465485448e+00 2.16 -5.160557263e+00 -5.160557263e+00 -5.104085642e+00 -5.104085642e+00 -4.887271645e+00 -4.887271645e+00 -4.533656798e+00 -4.533656798e+00 2.18 -5.076306980e+00 -5.076306980e+00 -5.100074574e+00 -5.100074574e+00 -4.758302658e+00 -4.758302658e+00 -4.579890349e+00 -4.579890349e+00 2.20 -4.984879844e+00 -4.984879844e+00 -5.079782072e+00 -5.079782072e+00 -4.651644060e+00 -4.651644060e+00 -4.606552876e+00 -4.606552876e+00 2.22 -4.887425040e+00 -4.887425040e+00 -5.045333558e+00 -5.045333558e+00 -4.502549784e+00 -4.502549784e+00 -4.615802555e+00 -4.615802555e+00 2.24 -4.784976795e+00 -4.784976795e+00 -4.998423412e+00 -4.998423412e+00 -4.349547996e+00 -4.349547996e+00 -4.609605748e+00 -4.609605748e+00 2.26 -4.678464372e+00 -4.678464372e+00 -4.940653276e+00 -4.940653276e+00 -4.197028318e+00 -4.197028318e+00 -4.589752523e+00 -4.589752523e+00 2.28 -4.568721260e+00 -4.568721260e+00 -4.873483316e+00 -4.873483316e+00 -4.045231572e+00 -4.045231572e+00 -4.557870988e+00 -4.557870988e+00 2.30 -4.456493594e+00 -4.456493594e+00 -4.798234198e+00 -4.798234198e+00 -3.894364887e+00 -3.894364887e+00 -4.515440536e+00 -4.515440536e+00 2.32 -4.342447900e+00 -4.342447900e+00 -4.716098872e+00 -4.716098872e+00 -3.744605505e+00 -3.744605505e+00 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