# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Cr # implementation = 2024--Mendelev-M-I--Ni-Al-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 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan 3.145384820e+07 3.145384820e+07 nan nan 0.88 nan nan nan nan 2.121832830e+07 2.121832830e+07 nan nan 0.90 nan nan nan nan 1.438798056e+07 1.438798056e+07 nan nan 0.92 nan nan nan nan 9.802785586e+06 9.802785586e+06 nan nan 0.94 nan nan nan nan 6.707689232e+06 6.707689232e+06 nan nan 0.96 nan nan nan nan 4.607630582e+06 4.607630582e+06 nan nan 0.98 nan nan nan nan 3.175852410e+06 3.175852410e+06 nan nan 1.00 2.758390717e+07 2.758390717e+07 nan nan 2.195320730e+06 2.195320730e+06 nan nan 1.02 1.961604230e+07 1.961604230e+07 nan nan 1.521026753e+06 1.521026753e+06 nan nan 1.04 1.400225163e+07 1.400225163e+07 nan nan 1.055538265e+06 1.055538265e+06 nan nan 1.06 1.002969955e+07 1.002969955e+07 nan nan 7.330285450e+05 7.330285450e+05 nan nan 1.08 7.206995435e+06 7.206995435e+06 nan nan 5.093151587e+05 5.093151587e+05 nan nan 1.10 5.193580331e+06 5.193580331e+06 nan nan 3.541268640e+05 3.541268640e+05 nan nan 1.12 3.752268597e+06 3.752268597e+06 1.744600702e+07 1.744600702e+07 2.462909448e+05 2.462909448e+05 2.329848626e+07 2.329848626e+07 1.14 2.717062242e+06 2.717062242e+06 1.281250635e+07 1.281250635e+07 1.712619649e+05 1.712619649e+05 1.714509822e+07 1.714509822e+07 1.16 1.971215222e+06 1.971215222e+06 9.436078592e+06 9.436078592e+06 1.190138934e+05 1.190138934e+05 1.265347248e+07 1.265347248e+07 1.18 1.432267929e+06 1.432267929e+06 6.967436257e+06 6.967436257e+06 8.261407456e+04 8.261407456e+04 9.363623734e+06 9.363623734e+06 1.20 1.041745291e+06 1.041745291e+06 5.156805485e+06 5.156805485e+06 5.725533851e+04 5.725533851e+04 6.946262783e+06 6.946262783e+06 1.22 7.580215419e+05 7.580215419e+05 3.824850464e+06 3.824850464e+06 3.959683764e+04 3.959683764e+04 5.164639901e+06 5.164639901e+06 1.24 5.516492399e+05 5.516492399e+05 2.842283454e+06 2.842283454e+06 2.731208266e+04 2.731208266e+04 3.847830386e+06 3.847830386e+06 1.26 4.016426196e+05 4.016426196e+05 2.115537903e+06 2.115537903e+06 1.877819586e+04 1.877819586e+04 2.871951253e+06 2.871951253e+06 1.28 2.924702527e+05 2.924702527e+05 1.576665447e+06 1.576665447e+06 1.286170020e+04 1.286170020e+04 2.146897048e+06 2.146897048e+06 1.30 2.129366085e+05 2.129366085e+05 1.176155611e+06 1.176155611e+06 8.770375835e+03 8.770375835e+03 1.606908826e+06 1.606908826e+06 1.32 1.549551287e+05 1.549551287e+05 8.778137265e+05 8.778137265e+05 5.950278832e+03 5.950278832e+03 1.203839912e+06 1.203839912e+06 1.34 1.126696965e+05 1.126696965e+05 6.551291758e+05 6.551291758e+05 4.014065870e+03 4.014065870e+03 9.023294025e+05 9.023294025e+05 1.36 8.182897911e+04 8.182897911e+04 4.890227317e+05 4.890227317e+05 2.690975021e+03 2.690975021e+03 6.763314806e+05 6.763314806e+05 1.38 5.934075366e+04 5.934075366e+04 3.651020319e+05 3.651020319e+05 1.791862825e+03 1.791862825e+03 5.069659329e+05 5.069659329e+05 1.40 4.295222621e+04 4.295222621e+04 2.725729287e+05 2.725729287e+05 1.184759697e+03 1.184759697e+03 3.800851455e+05 3.800851455e+05 1.42 3.101973569e+04 3.101973569e+04 2.034376750e+05 2.034376750e+05 7.777935491e+02 7.777935491e+02 2.849487185e+05 2.849487185e+05 1.44 2.234268232e+04 2.234268232e+04 1.517585876e+05 1.517585876e+05 5.072008932e+02 5.072008932e+02 2.135672074e+05 2.135672074e+05 1.46 1.604323137e+04 1.604323137e+04 1.131196793e+05 1.131196793e+05 3.289128520e+02 3.289128520e+02 1.599850856e+05 1.599850856e+05 1.48 1.147915560e+04 1.147915560e+04 8.423109097e+04 8.423109097e+04 2.126059218e+02 2.126059218e+02 1.197544770e+05 1.197544770e+05 1.50 8.180408751e+03 8.180408751e+03 6.263766986e+04 6.263766986e+04 1.375281988e+02 1.375281988e+02 8.954813663e+04 8.954813663e+04 1.52 5.802996661e+03 5.802996661e+03 4.650487365e+04 4.650487365e+04 8.958492192e+01 8.958492192e+01 6.687347419e+04 6.687347419e+04 1.54 4.095308773e+03 4.095308773e+03 3.446060297e+04 3.446060297e+04 5.928315067e+01 5.928315067e+01 4.986056154e+04 4.986056154e+04 1.56 2.873439683e+03 2.873439683e+03 2.547776915e+04 2.547776915e+04 4.028876534e+01 4.028876534e+01 3.710496227e+04 3.710496227e+04 1.58 2.003094958e+03 2.003094958e+03 1.878695802e+04 1.878695802e+04 2.841966109e+01 2.841966109e+01 2.755092360e+04 2.755092360e+04 1.60 1.386324275e+03 1.386324275e+03 1.381147438e+04 1.381147438e+04 2.094560158e+01 2.094560158e+01 2.040421306e+04 2.040421306e+04 1.62 9.517975488e+02 9.517975488e+02 1.011885440e+04 1.011885440e+04 1.610676543e+01 1.610676543e+01 1.506695457e+04 1.506695457e+04 1.64 6.476869151e+02 6.476869151e+02 7.384706599e+03 7.384706599e+03 1.279785727e+01 1.279785727e+01 1.108883519e+04 1.108883519e+04 1.66 4.364414816e+02 4.364414816e+02 5.365761321e+03 5.365761321e+03 1.035648864e+01 1.035648864e+01 8.130585879e+03 8.130585879e+03 1.68 2.909434091e+02 2.909434091e+02 3.879652130e+03 3.879652130e+03 8.409744934e+00 8.409744934e+00 5.936627936e+03 5.936627936e+03 1.70 1.916830073e+02 1.916830073e+02 2.789744508e+03 2.789744508e+03 6.763998150e+00 6.763998150e+00 4.314503449e+03 4.314503449e+03 1.72 1.246903744e+02 1.246903744e+02 1.993756510e+03 1.993756510e+03 5.331524302e+00 5.331524302e+00 3.119383542e+03 3.119383542e+03 1.74 8.001876186e+01 8.001876186e+01 1.415209360e+03 1.415209360e+03 4.079427914e+00 4.079427914e+00 2.242375254e+03 2.242375254e+03 1.76 5.063244415e+01 5.063244415e+01 9.970113797e+02 9.970113797e+02 2.999584969e+00 2.999584969e+00 1.601680724e+03 1.601680724e+03 1.78 3.159166904e+01 3.159166904e+01 6.965885042e+02 6.965885042e+02 2.089064196e+00 2.089064196e+00 1.135984653e+03 1.135984653e+03 1.80 1.945718950e+01 1.945718950e+01 4.822669150e+02 4.822669150e+02 1.332728877e+00 1.332728877e+00 7.994135716e+02 7.994135716e+02 1.82 1.182696714e+01 1.182696714e+01 3.305144268e+02 3.305144268e+02 6.871157171e-01 6.871157171e-01 5.576796031e+02 5.576796031e+02 1.84 7.062575061e+00 7.062575061e+00 2.239441083e+02 2.239441083e+02 1.160883656e-01 1.160883656e-01 3.852531003e+02 3.852531003e+02 1.86 4.088673062e+00 4.088673062e+00 1.497999071e+02 1.497999071e+02 -3.915728582e-01 -3.915728582e-01 2.632205449e+02 2.632205449e+02 1.88 2.197794848e+00 2.197794848e+00 9.874441513e+01 9.874441513e+01 -8.464805122e-01 -8.464805122e-01 1.776022006e+02 1.776022006e+02 1.90 9.373816306e-01 9.373816306e-01 6.397977629e+01 6.397977629e+01 -1.260114475e+00 -1.260114475e+00 1.181127309e+02 1.181127309e+02 1.92 3.131272702e-02 3.131272702e-02 4.058650725e+01 4.058650725e+01 -1.644293100e+00 -1.644293100e+00 7.722194640e+01 7.722194640e+01 1.94 -6.779474707e-01 -6.779474707e-01 2.503316787e+01 2.503316787e+01 -2.008519151e+00 -2.008519151e+00 4.945068142e+01 4.945068142e+01 1.96 -1.272225199e+00 -1.272225199e+00 1.481556723e+01 1.481556723e+01 -2.355363889e+00 -2.355363889e+00 3.084228101e+01 3.084228101e+01 1.98 -1.787139153e+00 -1.787139153e+00 8.179130603e+00 8.179130603e+00 -2.681878396e+00 -2.681878396e+00 1.854991329e+01 1.854991329e+01 2.00 -2.234204286e+00 -2.234204286e+00 3.909394526e+00 3.909394526e+00 -2.982809360e+00 -2.982809360e+00 1.054888412e+01 1.054888412e+01 2.02 -2.614951570e+00 -2.614951570e+00 1.176387987e+00 1.176387987e+00 -3.253354774e+00 -3.253354774e+00 5.414454647e+00 5.414454647e+00 2.04 -2.927960488e+00 -2.927960488e+00 -5.783164240e-01 -5.783164240e-01 -3.490475538e+00 -3.490475538e+00 2.156541558e+00 2.156541558e+00 2.06 -3.177773569e+00 -3.177773569e+00 -1.722859149e+00 -1.722859149e+00 -3.693217100e+00 -3.693217100e+00 9.805146323e-02 9.805146323e-02 2.08 -3.375030480e+00 -3.375030480e+00 -2.494691663e+00 -2.494691663e+00 -3.862956485e+00 -3.862956485e+00 -1.214769554e+00 -1.214769554e+00 2.10 -3.531009745e+00 -3.531009745e+00 -3.043049813e+00 -3.043049813e+00 -4.002895717e+00 -4.002895717e+00 -2.078745227e+00 -2.078745227e+00 2.12 -3.657067521e+00 -3.657067521e+00 -3.458541965e+00 -3.458541965e+00 -4.117307952e+00 -4.117307952e+00 -2.681707460e+00 -2.681707460e+00 2.14 -3.764792278e+00 -3.764792278e+00 -3.792818474e+00 -3.792818474e+00 -4.209928487e+00 -4.209928487e+00 -3.136291682e+00 -3.136291682e+00 2.16 -3.867274171e+00 -3.867274171e+00 -4.072832161e+00 -4.072832161e+00 -4.283424642e+00 -4.283424642e+00 -3.506020922e+00 -3.506020922e+00 2.18 -3.977184021e+00 -3.977184021e+00 -4.311888737e+00 -4.311888737e+00 -4.340620207e+00 -4.340620207e+00 -3.824227351e+00 -3.824227351e+00 2.20 -4.100751427e+00 -4.100751427e+00 -4.515949150e+00 -4.515949150e+00 -4.384566023e+00 -4.384566023e+00 -4.107317318e+00 -4.107317318e+00 2.22 -4.238253785e+00 -4.238253785e+00 -4.687499678e+00 -4.687499678e+00 -4.418506020e+00 -4.418506020e+00 -4.363376291e+00 -4.363376291e+00 2.24 -4.385886860e+00 -4.385886860e+00 -4.830798803e+00 -4.830798803e+00 -4.445590083e+00 -4.445590083e+00 -4.596180459e+00 -4.596180459e+00 2.26 -4.537507369e+00 -4.537507369e+00 -4.953684164e+00 -4.953684164e+00 -4.468550546e+00 -4.468550546e+00 -4.805217467e+00 -4.805217467e+00 2.28 -4.686097930e+00 -4.686097930e+00 -5.063206797e+00 -5.063206797e+00 -4.489476157e+00 -4.489476157e+00 -4.989018641e+00 -4.989018641e+00 2.30 -4.824837264e+00 -4.824837264e+00 -5.163839198e+00 -5.163839198e+00 -4.509695496e+00 -4.509695496e+00 -5.149515879e+00 -5.149515879e+00 2.32 -4.947946288e+00 -4.947946288e+00 -5.257445511e+00 -5.257445511e+00 -4.529774893e+00 -4.529774893e+00 -5.289920758e+00 -5.289920758e+00 2.34 -5.051319245e+00 -5.051319245e+00 -5.343041036e+00 -5.343041036e+00 -4.549629560e+00 -4.549629560e+00 -5.412095418e+00 -5.412095418e+00 2.36 -5.132791730e+00 -5.132791730e+00 -5.417716114e+00 -5.417716114e+00 -4.568564669e+00 -4.568564669e+00 -5.516853165e+00 -5.516853165e+00 2.38 -5.192118666e+00 -5.192118666e+00 -5.478551541e+00 -5.478551541e+00 -4.584900090e+00 -4.584900090e+00 -5.604555306e+00 -5.604555306e+00 2.40 -5.230940058e+00 -5.230940058e+00 -5.523603368e+00 -5.523603368e+00 -4.596329397e+00 -4.596329397e+00 -5.675751926e+00 -5.675751926e+00 2.42 -5.252446971e+00 -5.252446971e+00 -5.552198522e+00 -5.552198522e+00 -4.600404829e+00 -4.600404829e+00 -5.731298945e+00 -5.731298945e+00 2.44 -5.260789750e+00 -5.260789750e+00 -5.564921829e+00 -5.564921829e+00 -4.594648944e+00 -4.594648944e+00 -5.772036468e+00 -5.772036468e+00 2.46 -5.260079272e+00 -5.260079272e+00 -5.563944739e+00 -5.563944739e+00 -4.576949536e+00 -4.576949536e+00 -5.798968935e+00 -5.798968935e+00 2.48 -5.253417102e+00 -5.253417102e+00 -5.552844727e+00 -5.552844727e+00 -4.546585933e+00 -4.546585933e+00 -5.813615121e+00 -5.813615121e+00 2.50 -5.243577065e+00 -5.243577065e+00 -5.536820953e+00 -5.536820953e+00 -4.504891169e+00 -4.504891169e+00 -5.817923063e+00 -5.817923063e+00 2.52 -5.233209557e+00 -5.233209557e+00 -5.522952393e+00 -5.522952393e+00 -4.455119525e+00 -4.455119525e+00 -5.814111202e+00 -5.814111202e+00 2.54 -5.224559121e+00 -5.224559121e+00 -5.518542989e+00 -5.518542989e+00 -4.401385492e+00 -4.401385492e+00 -5.804519071e+00 -5.804519071e+00 2.56 -5.219245196e+00 -5.219245196e+00 -5.527567119e+00 -5.527567119e+00 -4.346780500e+00 -4.346780500e+00 -5.791432541e+00 -5.791432541e+00 2.58 -5.218129740e+00 -5.218129740e+00 -5.550726935e+00 -5.550726935e+00 -4.293231582e+00 -4.293231582e+00 -5.776754382e+00 -5.776754382e+00 2.60 -5.221278969e+00 -5.221278969e+00 -5.586319015e+00 -5.586319015e+00 -4.241625604e+00 -4.241625604e+00 -5.761598884e+00 -5.761598884e+00 2.62 -5.228022898e+00 -5.228022898e+00 -5.630849406e+00 -5.630849406e+00 -4.191630647e+00 -4.191630647e+00 -5.746321629e+00 -5.746321629e+00 2.64 -5.237098457e+00 -5.237098457e+00 -5.679719303e+00 -5.679719303e+00 -4.141990095e+00 -4.141990095e+00 -5.730890030e+00 -5.730890030e+00 2.66 -5.246520423e+00 -5.246520423e+00 -5.727887808e+00 -5.727887808e+00 -4.091011158e+00 -4.091011158e+00 -5.714999176e+00 -5.714999176e+00 2.68 -5.253363207e+00 -5.253363207e+00 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