# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--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 3.759622784e+02 3.759622784e+02 nan nan 0.80 nan nan nan nan 3.482551358e+02 3.482551358e+02 nan nan 0.82 nan nan nan nan 3.224159517e+02 3.224159517e+02 nan nan 0.84 nan nan nan nan 2.986304032e+02 2.986304032e+02 nan nan 0.86 nan nan nan nan 2.777925638e+02 2.777925638e+02 nan nan 0.88 nan nan nan nan 2.601549744e+02 2.601549744e+02 nan nan 0.90 1.911412043e+02 1.911412043e+02 nan nan 2.451675271e+02 2.451675271e+02 nan nan 0.92 1.701561644e+02 1.701561644e+02 nan nan 2.323847317e+02 2.323847317e+02 nan nan 0.94 1.547086804e+02 1.547086804e+02 nan nan 2.222348455e+02 2.222348455e+02 nan nan 0.96 1.443225082e+02 1.443225082e+02 nan nan 2.130345931e+02 2.130345931e+02 nan nan 0.98 1.390891247e+02 1.390891247e+02 nan nan 2.009350897e+02 2.009350897e+02 nan nan 1.00 1.375954628e+02 1.375954628e+02 1.236484580e+02 1.236484580e+02 1.872524380e+02 1.872524380e+02 1.330893625e+02 1.330893625e+02 1.02 1.378457599e+02 1.378457599e+02 1.096423297e+02 1.096423297e+02 1.733188285e+02 1.733188285e+02 1.194019250e+02 1.194019250e+02 1.04 1.391408469e+02 1.391408469e+02 9.929328840e+01 9.929328840e+01 1.599027534e+02 1.599027534e+02 1.096409762e+02 1.096409762e+02 1.06 1.414539415e+02 1.414539415e+02 9.247343475e+01 9.247343475e+01 1.473581727e+02 1.473581727e+02 1.033530118e+02 1.033530118e+02 1.08 1.449405491e+02 1.449405491e+02 8.966618333e+01 8.966618333e+01 1.358106560e+02 1.358106560e+02 1.003025730e+02 1.003025730e+02 1.10 1.490337309e+02 1.490337309e+02 9.128735367e+01 9.128735367e+01 1.252396025e+02 1.252396025e+02 1.003201580e+02 1.003201580e+02 1.12 1.495928932e+02 1.495928932e+02 9.662223448e+01 9.662223448e+01 1.155337905e+02 1.155337905e+02 1.024472917e+02 1.024472917e+02 1.14 1.470165668e+02 1.470165668e+02 1.046595988e+02 1.046595988e+02 1.065112824e+02 1.065112824e+02 1.057065992e+02 1.057065992e+02 1.16 1.423215183e+02 1.423215183e+02 1.140059405e+02 1.140059405e+02 9.805179904e+01 9.805179904e+01 1.096301040e+02 1.096301040e+02 1.18 1.362101698e+02 1.362101698e+02 1.232150506e+02 1.232150506e+02 9.012815511e+01 9.012815511e+01 1.140556504e+02 1.140556504e+02 1.20 1.290797590e+02 1.290797590e+02 1.310577211e+02 1.310577211e+02 8.266847631e+01 8.266847631e+01 1.188280146e+02 1.188280146e+02 1.22 1.211593041e+02 1.211593041e+02 1.346218223e+02 1.346218223e+02 7.549513229e+01 7.549513229e+01 1.239314138e+02 1.239314138e+02 1.24 1.128147295e+02 1.128147295e+02 1.337049433e+02 1.337049433e+02 6.862676301e+01 6.862676301e+01 1.282783393e+02 1.282783393e+02 1.26 1.043733136e+02 1.043733136e+02 1.298923018e+02 1.298923018e+02 6.212139659e+01 6.212139659e+01 1.292650898e+02 1.292650898e+02 1.28 9.611509702e+01 9.611509702e+01 1.243921174e+02 1.243921174e+02 5.602037641e+01 5.602037641e+01 1.273944281e+02 1.273944281e+02 1.30 8.833015378e+01 8.833015378e+01 1.180561951e+02 1.180561951e+02 5.033261215e+01 5.033261215e+01 1.233446039e+02 1.233446039e+02 1.32 8.125745365e+01 8.125745365e+01 1.114710488e+02 1.114710488e+02 4.490877487e+01 4.490877487e+01 1.179081753e+02 1.179081753e+02 1.34 7.490657552e+01 7.490657552e+01 1.047658274e+02 1.047658274e+02 3.946352092e+01 3.946352092e+01 1.116751567e+02 1.116751567e+02 1.36 6.920055708e+01 6.920055708e+01 9.792319874e+01 9.792319874e+01 3.401622663e+01 3.401622663e+01 1.050900952e+02 1.050900952e+02 1.38 6.402344490e+01 6.402344490e+01 9.104800138e+01 9.104800138e+01 2.878188633e+01 2.878188633e+01 9.843139803e+01 9.843139803e+01 1.40 5.925733465e+01 5.925733465e+01 8.431644101e+01 8.431644101e+01 2.407584440e+01 2.407584440e+01 9.185236574e+01 9.185236574e+01 1.42 5.480047152e+01 5.480047152e+01 7.783884271e+01 7.783884271e+01 1.998588766e+01 1.998588766e+01 8.542825455e+01 8.542825455e+01 1.44 5.060915135e+01 5.060915135e+01 7.172239910e+01 7.172239910e+01 1.653349945e+01 1.653349945e+01 7.924361882e+01 7.924361882e+01 1.46 4.665358788e+01 4.665358788e+01 6.602216102e+01 6.602216102e+01 1.369571360e+01 1.369571360e+01 7.335555019e+01 7.335555019e+01 1.48 4.289616182e+01 4.289616182e+01 6.070828617e+01 6.070828617e+01 1.137989139e+01 1.137989139e+01 6.776922620e+01 6.776922620e+01 1.50 3.928125938e+01 3.928125938e+01 5.574492723e+01 5.574492723e+01 9.484616913e+00 9.484616913e+00 6.249031059e+01 6.249031059e+01 1.52 3.567318247e+01 3.567318247e+01 5.110751746e+01 5.110751746e+01 7.928547554e+00 7.928547554e+00 5.751751171e+01 5.751751171e+01 1.54 3.189413586e+01 3.189413586e+01 4.677039026e+01 4.677039026e+01 6.636278812e+00 6.636278812e+00 5.285017646e+01 5.285017646e+01 1.56 2.795755184e+01 2.795755184e+01 4.271590255e+01 4.271590255e+01 5.541992250e+00 5.541992250e+00 4.848295524e+01 4.848295524e+01 1.58 2.399320215e+01 2.399320215e+01 3.894443708e+01 3.894443708e+01 4.601262545e+00 4.601262545e+00 4.438008755e+01 4.438008755e+01 1.60 2.017724313e+01 2.017724313e+01 3.546217441e+01 3.546217441e+01 3.783786294e+00 3.783786294e+00 4.050175098e+01 4.050175098e+01 1.62 1.668359345e+01 1.668359345e+01 3.226298522e+01 3.226298522e+01 3.069345110e+00 3.069345110e+00 3.683435685e+01 3.683435685e+01 1.64 1.356928936e+01 1.356928936e+01 2.932621264e+01 2.932621264e+01 2.445995340e+00 2.445995340e+00 3.337975475e+01 3.337975475e+01 1.66 1.085090191e+01 1.085090191e+01 2.662988950e+01 2.662988950e+01 1.900723772e+00 1.900723772e+00 3.014198141e+01 3.014198141e+01 1.68 8.517564605e+00 8.517564605e+00 2.415196748e+01 2.415196748e+01 1.420057606e+00 1.420057606e+00 2.712106099e+01 2.712106099e+01 1.70 6.547700047e+00 6.547700047e+00 2.186979055e+01 2.186979055e+01 9.933699994e-01 9.933699994e-01 2.430434901e+01 2.430434901e+01 1.72 4.914521892e+00 4.914521892e+00 1.976550955e+01 1.976550955e+01 6.120297993e-01 6.120297993e-01 2.168002219e+01 2.168002219e+01 1.74 3.574478070e+00 3.574478070e+00 1.782245608e+01 1.782245608e+01 2.678529283e-01 2.678529283e-01 1.924754019e+01 1.924754019e+01 1.76 2.482742687e+00 2.482742687e+00 1.602240324e+01 1.602240324e+01 -4.606982775e-02 -4.606982775e-02 1.701033463e+01 1.701033463e+01 1.78 1.599176644e+00 1.599176644e+00 1.434854493e+01 1.434854493e+01 -3.329498855e-01 -3.329498855e-01 1.496766574e+01 1.496766574e+01 1.80 8.898765646e-01 8.898765646e-01 1.278685930e+01 1.278685930e+01 -5.941808664e-01 -5.941808664e-01 1.311216083e+01 1.311216083e+01 1.82 3.267489039e-01 3.267489039e-01 1.132498726e+01 1.132498726e+01 -8.301028594e-01 -8.301028594e-01 1.143361779e+01 1.143361779e+01 1.84 -1.191031120e-01 -1.191031120e-01 9.940123838e+00 9.940123838e+00 -1.040077037e+00 -1.040077037e+00 9.920854310e+00 9.920854310e+00 1.86 -4.736944867e-01 -4.736944867e-01 8.576126332e+00 8.576126332e+00 -1.224686842e+00 -1.224686842e+00 8.561411139e+00 8.561411139e+00 1.88 -7.585583882e-01 -7.585583882e-01 7.184776815e+00 7.184776815e+00 -1.385242473e+00 -1.385242473e+00 7.342096447e+00 7.342096447e+00 1.90 -9.919662937e-01 -9.919662937e-01 5.788453167e+00 5.788453167e+00 -1.523808863e+00 -1.523808863e+00 6.247453034e+00 6.247453034e+00 1.92 -1.190043648e+00 -1.190043648e+00 4.447535196e+00 4.447535196e+00 -1.643095641e+00 -1.643095641e+00 5.261337634e+00 5.261337634e+00 1.94 -1.367089045e+00 -1.367089045e+00 3.215097263e+00 3.215097263e+00 -1.745740500e+00 -1.745740500e+00 4.368051922e+00 4.368051922e+00 1.96 -1.533709215e+00 -1.533709215e+00 2.129284351e+00 2.129284351e+00 -1.833751876e+00 -1.833751876e+00 3.552936358e+00 3.552936358e+00 1.98 -1.696841619e+00 -1.696841619e+00 1.191956828e+00 1.191956828e+00 -1.909960079e+00 -1.909960079e+00 2.802848205e+00 2.802848205e+00 2.00 -1.860534813e+00 -1.860534813e+00 3.847402470e-01 3.847402470e-01 -1.977641903e+00 -1.977641903e+00 2.105194579e+00 2.105194579e+00 2.02 -2.026590802e+00 -2.026590802e+00 -3.068705117e-01 -3.068705117e-01 -2.039075282e+00 -2.039075282e+00 1.447967185e+00 1.447967185e+00 2.04 -2.193875740e+00 -2.193875740e+00 -8.933063809e-01 -8.933063809e-01 -2.094994764e+00 -2.094994764e+00 8.220394332e-01 8.220394332e-01 2.06 -2.359795064e+00 -2.359795064e+00 -1.382397757e+00 -1.382397757e+00 -2.145826963e+00 -2.145826963e+00 2.178140067e-01 2.178140067e-01 2.08 -2.521623443e+00 -2.521623443e+00 -1.783575442e+00 -1.783575442e+00 -2.192319056e+00 -2.192319056e+00 -3.678892811e-01 -3.678892811e-01 2.10 -2.676465130e+00 -2.676465130e+00 -2.110413459e+00 -2.110413459e+00 -2.235225926e+00 -2.235225926e+00 -9.246639106e-01 -9.246639106e-01 2.12 -2.821035772e+00 -2.821035772e+00 -2.376571839e+00 -2.376571839e+00 -2.275012514e+00 -2.275012514e+00 -1.428651826e+00 -1.428651826e+00 2.14 -2.952969220e+00 -2.952969220e+00 -2.596672393e+00 -2.596672393e+00 -2.312050350e+00 -2.312050350e+00 -1.865863915e+00 -1.865863915e+00 2.16 -3.070294678e+00 -3.070294678e+00 -2.785410686e+00 -2.785410686e+00 -2.346402549e+00 -2.346402549e+00 -2.236903500e+00 -2.236903500e+00 2.18 -3.171109256e+00 -3.171109256e+00 -2.954867336e+00 -2.954867336e+00 -2.377953689e+00 -2.377953689e+00 -2.549222068e+00 -2.549222068e+00 2.20 -3.254215597e+00 -3.254215597e+00 -3.106696874e+00 -3.106696874e+00 -2.406595102e+00 -2.406595102e+00 -2.812896288e+00 -2.812896288e+00 2.22 -3.320825165e+00 -3.320825165e+00 -3.240232186e+00 -3.240232186e+00 -2.432236191e+00 -2.432236191e+00 -3.039305894e+00 -3.039305894e+00 2.24 -3.372637642e+00 -3.372637642e+00 -3.355939442e+00 -3.355939442e+00 -2.454885118e+00 -2.454885118e+00 -3.232265525e+00 -3.232265525e+00 2.26 -3.411011233e+00 -3.411011233e+00 -3.455449698e+00 -3.455449698e+00 -2.474850010e+00 -2.474850010e+00 -3.393037625e+00 -3.393037625e+00 2.28 -3.437345516e+00 -3.437345516e+00 -3.541721885e+00 -3.541721885e+00 -2.492685205e+00 -2.492685205e+00 -3.525082141e+00 -3.525082141e+00 2.30 -3.453437494e+00 -3.453437494e+00 -3.618167953e+00 -3.618167953e+00 -2.508876400e+00 -2.508876400e+00 -3.632841189e+00 -3.632841189e+00 2.32 -3.460700313e+00 -3.460700313e+00 -3.686949826e+00 -3.686949826e+00 -2.523581560e+00 -2.523581560e+00 -3.720230650e+00 -3.720230650e+00 2.34 -3.460401726e+00 -3.460401726e+00 -3.748814292e+00 -3.748814292e+00 -2.536447306e+00 -2.536447306e+00 -3.790746399e+00 -3.790746399e+00 2.36 -3.453951965e+00 -3.453951965e+00 -3.804468329e+00 -3.804468329e+00 -2.547241108e+00 -2.547241108e+00 -3.847214875e+00 -3.847214875e+00 2.38 -3.442704294e+00 -3.442704294e+00 -3.854496400e+00 -3.854496400e+00 -2.555824533e+00 -2.555824533e+00 -3.891796331e+00 -3.891796331e+00 2.40 -3.427849595e+00 -3.427849595e+00 -3.899109605e+00 -3.899109605e+00 -2.561990897e+00 -2.561990897e+00 -3.926186369e+00 -3.926186369e+00 2.42 -3.410218008e+00 -3.410218008e+00 -3.938461621e+00 -3.938461621e+00 -2.565501162e+00 -2.565501162e+00 -3.952173929e+00 -3.952173929e+00 2.44 -3.390131638e+00 -3.390131638e+00 -3.972531050e+00 -3.972531050e+00 -2.566171645e+00 -2.566171645e+00 -3.971439380e+00 -3.971439380e+00 2.46 -3.367874992e+00 -3.367874992e+00 -4.000945803e+00 -4.000945803e+00 -2.563762370e+00 -2.563762370e+00 -3.985552861e+00 -3.985552861e+00 2.48 -3.343715758e+00 -3.343715758e+00 -4.023200843e+00 -4.023200843e+00 -2.557989184e+00 -2.557989184e+00 -3.995840986e+00 -3.995840986e+00 2.50 -3.317903187e+00 -3.317903187e+00 -4.038471424e+00 -4.038471424e+00 -2.548557545e+00 -2.548557545e+00 -4.002769741e+00 -4.002769741e+00 2.52 -3.290626224e+00 -3.290626224e+00 -4.045728733e+00 -4.045728733e+00 -2.535132128e+00 -2.535132128e+00 -4.005923692e+00 -4.005923692e+00 2.54 -3.262037437e+00 -3.262037437e+00 -4.043934965e+00 -4.043934965e+00 -2.517371121e+00 -2.517371121e+00 -4.004847399e+00 -4.004847399e+00 2.56 -3.232129372e+00 -3.232129372e+00 -4.032199079e+00 -4.032199079e+00 -2.495006198e+00 -2.495006198e+00 -3.999118046e+00 -3.999118046e+00 2.58 -3.200529923e+00 -3.200529923e+00 -4.010596799e+00 -4.010596799e+00 -2.468302322e+00 -2.468302322e+00 -3.988366914e+00 -3.988366914e+00 2.60 -3.166867262e+00 -3.166867262e+00 -3.979660290e+00 -3.979660290e+00 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