# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Terentyev-D--Fe-Ni-Cr # implementation = 2013--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 7.116634471e+03 7.116634471e+03 nan nan 0.74 nan nan nan nan 6.376384419e+03 6.376384419e+03 nan nan 0.76 nan nan nan nan 5.714406710e+03 5.714406710e+03 nan nan 0.78 nan nan nan nan 5.122213443e+03 5.122213443e+03 nan nan 0.80 nan nan nan nan 4.591811341e+03 4.591811341e+03 nan nan 0.82 7.362461842e+03 7.362461842e+03 nan nan 4.113250656e+03 4.113250656e+03 nan nan 0.84 6.668582671e+03 6.668582671e+03 nan nan 3.679399719e+03 3.679399719e+03 nan nan 0.86 6.041041642e+03 6.041041642e+03 nan nan 3.283835949e+03 3.283835949e+03 nan nan 0.88 5.475139670e+03 5.475139670e+03 nan nan 2.921804123e+03 2.921804123e+03 nan nan 0.90 4.966243718e+03 4.966243718e+03 nan nan 2.589584838e+03 2.589584838e+03 nan nan 0.92 4.508450012e+03 4.508450012e+03 nan nan 2.284163824e+03 2.284163824e+03 nan nan 0.94 4.092906492e+03 4.092906492e+03 5.953322951e+03 5.953322951e+03 2.003410916e+03 2.003410916e+03 6.381413628e+03 6.381413628e+03 0.96 3.712618135e+03 3.712618135e+03 5.432334844e+03 5.432334844e+03 1.745669500e+03 1.745669500e+03 5.845149363e+03 5.845149363e+03 0.98 3.363311628e+03 3.363311628e+03 4.954316051e+03 4.954316051e+03 1.509340944e+03 1.509340944e+03 5.352398457e+03 5.352398457e+03 1.00 3.041651725e+03 3.041651725e+03 4.516111746e+03 4.516111746e+03 1.292643052e+03 1.292643052e+03 4.898252108e+03 4.898252108e+03 1.02 2.744554983e+03 2.744554983e+03 4.115407198e+03 4.115407198e+03 1.094416087e+03 1.094416087e+03 4.479347962e+03 4.479347962e+03 1.04 2.469531118e+03 2.469531118e+03 3.749930469e+03 3.749930469e+03 9.135401967e+02 9.135401967e+02 4.093025170e+03 4.093025170e+03 1.06 2.214984141e+03 2.214984141e+03 3.417186546e+03 3.417186546e+03 7.553421505e+02 7.553421505e+02 3.737162995e+03 3.737162995e+03 1.08 1.979820759e+03 1.979820759e+03 3.114331958e+03 3.114331958e+03 6.291806169e+02 6.291806169e+02 3.409943347e+03 3.409943347e+03 1.10 1.762975869e+03 1.762975869e+03 2.837841369e+03 2.837841369e+03 5.277549495e+02 5.277549495e+02 3.109500316e+03 3.109500316e+03 1.12 1.563174100e+03 1.563174100e+03 2.583987686e+03 2.583987686e+03 4.452088775e+02 4.452088775e+02 2.834000136e+03 2.834000136e+03 1.14 1.378771508e+03 1.378771508e+03 2.349863497e+03 2.349863497e+03 3.774441656e+02 3.774441656e+02 2.581160670e+03 2.581160670e+03 1.16 1.208438580e+03 1.208438580e+03 2.133231708e+03 2.133231708e+03 3.213546545e+02 3.213546545e+02 2.348794033e+03 2.348794033e+03 1.18 1.051075993e+03 1.051075993e+03 1.932168912e+03 1.932168912e+03 2.745239125e+02 2.745239125e+02 2.134715227e+03 2.134715227e+03 1.20 9.054824782e+02 9.054824782e+02 1.744966509e+03 1.744966509e+03 2.350783579e+02 2.350783579e+02 1.936582391e+03 1.936582391e+03 1.22 7.713181169e+02 7.713181169e+02 1.570420114e+03 1.570420114e+03 2.016776217e+02 2.016776217e+02 1.752714479e+03 1.752714479e+03 1.24 6.573384438e+02 6.573384438e+02 1.407611084e+03 1.407611084e+03 1.733640548e+02 1.733640548e+02 1.581825147e+03 1.581825147e+03 1.26 5.623549516e+02 5.623549516e+02 1.255697756e+03 1.255697756e+03 1.493880934e+02 1.493880934e+02 1.422732825e+03 1.422732825e+03 1.28 4.826724157e+02 4.826724157e+02 1.113866525e+03 1.113866525e+03 1.291337307e+02 1.291337307e+02 1.274369524e+03 1.274369524e+03 1.30 4.153961338e+02 4.153961338e+02 9.813491486e+02 9.813491486e+02 1.120778331e+02 1.120778331e+02 1.135723930e+03 1.135723930e+03 1.32 3.582303314e+02 3.582303314e+02 8.574663029e+02 8.574663029e+02 9.782493347e+01 9.782493347e+01 1.005803554e+03 1.005803554e+03 1.34 3.093597575e+02 3.093597575e+02 7.424907812e+02 7.424907812e+02 8.607893838e+01 8.607893838e+01 8.836984481e+02 8.836984481e+02 1.36 2.674044303e+02 2.674044303e+02 6.439171693e+02 6.439171693e+02 7.658497578e+01 7.658497578e+01 7.690056367e+02 7.690056367e+02 1.38 2.312752620e+02 2.312752620e+02 5.607182382e+02 5.607182382e+02 6.877694401e+01 6.877694401e+01 6.683284172e+02 6.683284172e+02 1.40 2.001172598e+02 2.001172598e+02 4.898314706e+02 4.898314706e+02 6.201268925e+01 6.201268925e+01 5.827718383e+02 5.827718383e+02 1.42 1.732215937e+02 1.732215937e+02 4.291078014e+02 4.291078014e+02 5.608339470e+01 5.608339470e+01 5.097150734e+02 5.097150734e+02 1.44 1.499945439e+02 1.499945439e+02 3.768740278e+02 3.768740278e+02 5.087726578e+01 5.087726578e+01 4.470653342e+02 4.470653342e+02 1.46 1.299499924e+02 1.299499924e+02 3.317475733e+02 3.317475733e+02 4.629337945e+01 4.629337945e+01 3.931618674e+02 3.931618674e+02 1.48 1.126975957e+02 1.126975957e+02 2.925865658e+02 2.925865658e+02 4.224327662e+01 4.224327662e+01 3.466630396e+02 3.466630396e+02 1.50 9.791966238e+01 9.791966238e+01 2.584553716e+02 2.584553716e+02 3.864857977e+01 3.864857977e+01 3.064730966e+02 3.064730966e+02 1.52 8.536441891e+01 8.536441891e+01 2.285863309e+02 2.285863309e+02 3.543904632e+01 3.543904632e+01 2.716697965e+02 2.716697965e+02 1.54 7.482780434e+01 7.482780434e+01 2.023424362e+02 2.023424362e+02 3.255123269e+01 3.255123269e+01 2.413842067e+02 2.413842067e+02 1.56 6.614036742e+01 6.614036742e+01 1.792172732e+02 1.792172732e+02 2.993897709e+01 2.993897709e+01 2.149034828e+02 2.149034828e+02 1.58 5.903952516e+01 5.903952516e+01 1.587947538e+02 1.587947538e+02 2.756901711e+01 2.756901711e+01 1.917055654e+02 1.917055654e+02 1.60 5.303309934e+01 5.303309934e+01 1.407233772e+02 1.407233772e+02 2.541196065e+01 2.541196065e+01 1.713535126e+02 1.713535126e+02 1.62 4.779394874e+01 4.779394874e+01 1.247046313e+02 1.247046313e+02 2.344206523e+01 2.344206523e+01 1.534702371e+02 1.534702371e+02 1.64 4.320608136e+01 4.320608136e+01 1.104876164e+02 1.104876164e+02 2.163857595e+01 2.163857595e+01 1.377199575e+02 1.377199575e+02 1.66 3.917239902e+01 3.917239902e+01 9.785277623e+01 9.785277623e+01 1.998082622e+01 1.998082622e+01 1.237709539e+02 1.237709539e+02 1.68 3.560476290e+01 3.560476290e+01 8.660538170e+01 8.660538170e+01 1.844868561e+01 1.844868561e+01 1.113372121e+02 1.113372121e+02 1.70 3.242303341e+01 3.242303341e+01 7.657630211e+01 7.657630211e+01 1.702428599e+01 1.702428599e+01 1.002034974e+02 1.002034974e+02 1.72 2.955360133e+01 2.955360133e+01 6.761782236e+01 6.761782236e+01 1.569102044e+01 1.569102044e+01 9.018765228e+01 9.018765228e+01 1.74 2.693239941e+01 2.693239941e+01 5.960008771e+01 5.960008771e+01 1.443294085e+01 1.443294085e+01 8.112957364e+01 8.112957364e+01 1.76 2.451037134e+01 2.451037134e+01 5.240991850e+01 5.240991850e+01 1.323484449e+01 1.323484449e+01 7.289150280e+01 7.289150280e+01 1.78 2.224343857e+01 2.224343857e+01 4.594759626e+01 4.594759626e+01 1.208232921e+01 1.208232921e+01 6.535349914e+01 6.535349914e+01 1.80 2.009444314e+01 2.009444314e+01 4.012344851e+01 4.012344851e+01 1.096140251e+01 1.096140251e+01 5.841064703e+01 5.841064703e+01 1.82 1.803551770e+01 1.803551770e+01 3.486186277e+01 3.486186277e+01 9.861035389e+00 9.861035389e+00 5.197547712e+01 5.197547712e+01 1.84 1.605705121e+01 1.605705121e+01 3.011846830e+01 3.011846830e+01 8.781346454e+00 8.781346454e+00 4.599115199e+01 4.599115199e+01 1.86 1.415515187e+01 1.415515187e+01 2.586657083e+01 2.586657083e+01 7.726478973e+00 7.726478973e+00 4.041715961e+01 4.041715961e+01 1.88 1.232614263e+01 1.232614263e+01 2.208809556e+01 2.208809556e+01 6.701642545e+00 6.701642545e+00 3.522361753e+01 3.522361753e+01 1.90 1.056938153e+01 1.056938153e+01 1.876716558e+01 1.876716558e+01 5.710864502e+00 5.710864502e+00 3.038987363e+01 3.038987363e+01 1.92 8.887102187e+00 8.887102187e+00 1.588162811e+01 1.588162811e+01 4.756828730e+00 4.756828730e+00 2.590258344e+01 2.590258344e+01 1.94 7.284717474e+00 7.284717474e+00 1.334508300e+01 1.334508300e+01 3.842862793e+00 3.842862793e+00 2.175369849e+01 2.175369849e+01 1.96 5.769965941e+00 5.769965941e+00 1.104150111e+01 1.104150111e+01 2.972713075e+00 2.972713075e+00 1.793936311e+01 1.793936311e+01 1.98 4.351816902e+00 4.351816902e+00 8.915293527e+00 8.915293527e+00 2.150239738e+00 2.150239738e+00 1.445889435e+01 1.445889435e+01 2.00 3.039648364e+00 3.039648364e+00 6.960720487e+00 6.960720487e+00 1.379137104e+00 1.379137104e+00 1.131397751e+01 1.131397751e+01 2.02 1.842764540e+00 1.842764540e+00 5.175097697e+00 5.175097697e+00 6.630506407e-01 6.630506407e-01 8.507879835e+00 8.507879835e+00 2.04 7.700182999e-01 7.700182999e-01 3.562614800e+00 3.562614800e+00 8.399626979e-03 8.399626979e-03 6.043485349e+00 6.043485349e+00 2.06 -1.704643326e-01 -1.704643326e-01 2.131034091e+00 2.131034091e+00 -5.771445137e-01 -5.771445137e-01 3.921732223e+00 3.921732223e+00 2.08 -9.715564592e-01 -9.715564592e-01 8.878404707e-01 8.878404707e-01 -1.086580356e+00 -1.086580356e+00 2.143319634e+00 2.143319634e+00 2.10 -1.628417862e+00 -1.628417862e+00 -1.599214429e-01 -1.599214429e-01 -1.513587142e+00 -1.513587142e+00 7.085390418e-01 7.085390418e-01 2.12 -2.141399861e+00 -2.141399861e+00 -1.010409974e+00 -1.010409974e+00 -1.854881366e+00 -1.854881366e+00 -3.873362104e-01 -3.873362104e-01 2.14 -2.525775167e+00 -2.525775167e+00 -1.680890691e+00 -1.680890691e+00 -2.117168077e+00 -2.117168077e+00 -1.176815162e+00 -1.176815162e+00 2.16 -2.800753810e+00 -2.800753810e+00 -2.193902071e+00 -2.193902071e+00 -2.309873739e+00 -2.309873739e+00 -1.733788423e+00 -1.733788423e+00 2.18 -2.985507668e+00 -2.985507668e+00 -2.574280494e+00 -2.574280494e+00 -2.443742053e+00 -2.443742053e+00 -2.138836402e+00 -2.138836402e+00 2.20 -3.099136368e+00 -3.099136368e+00 -2.846593316e+00 -2.846593316e+00 -2.529904351e+00 -2.529904351e+00 -2.440002064e+00 -2.440002064e+00 2.22 -3.160678940e+00 -3.160678940e+00 -3.034777696e+00 -3.034777696e+00 -2.579490028e+00 -2.579490028e+00 -2.660755140e+00 -2.660755140e+00 2.24 -3.188441766e+00 -3.188441766e+00 -3.162623385e+00 -3.162623385e+00 -2.603670850e+00 -2.603670850e+00 -2.823702715e+00 -2.823702715e+00 2.26 -3.198927794e+00 -3.198927794e+00 -3.253802978e+00 -3.253802978e+00 -2.613659763e+00 -2.613659763e+00 -2.951121178e+00 -2.951121178e+00 2.28 -3.208323341e+00 -3.208323341e+00 -3.331893478e+00 -3.331893478e+00 -2.620712323e+00 -2.620712323e+00 -3.065076412e+00 -3.065076412e+00 2.30 -3.229366448e+00 -3.229366448e+00 -3.415815123e+00 -3.415815123e+00 -2.633822108e+00 -2.633822108e+00 -3.182899134e+00 -3.182899134e+00 2.32 -3.261102922e+00 -3.261102922e+00 -3.506163621e+00 -3.506163621e+00 -2.652869388e+00 -2.652869388e+00 -3.303591159e+00 -3.303591159e+00 2.34 -3.299143090e+00 -3.299143090e+00 -3.598876937e+00 -3.598876937e+00 -2.675440473e+00 -2.675440473e+00 -3.422564995e+00 -3.422564995e+00 2.36 -3.339019074e+00 -3.339019074e+00 -3.689542207e+00 -3.689542207e+00 -2.698930089e+00 -2.698930089e+00 -3.535993439e+00 -3.535993439e+00 2.38 -3.376189976e+00 -3.376189976e+00 -3.773463158e+00 -3.773463158e+00 -2.720651168e+00 -2.720651168e+00 -3.639862061e+00 -3.639862061e+00 2.40 -3.406602201e+00 -3.406602201e+00 -3.845880406e+00 -3.845880406e+00 -2.737973349e+00 -2.737973349e+00 -3.730022539e+00 -3.730022539e+00 2.42 -3.427433939e+00 -3.427433939e+00 -3.903173606e+00 -3.903173606e+00 -2.748877508e+00 -2.748877508e+00 -3.803435020e+00 -3.803435020e+00 2.44 -3.439502304e+00 -3.439502304e+00 -3.946548012e+00 -3.946548012e+00 -2.753775850e+00 -2.753775850e+00 -3.861559741e+00 -3.861559741e+00 2.46 -3.444529961e+00 -3.444529961e+00 -3.978392838e+00 -3.978392838e+00 -2.753687676e+00 -2.753687676e+00 -3.906744477e+00 -3.906744477e+00 2.48 -3.444234538e+00 -3.444234538e+00 -4.001069944e+00 -4.001069944e+00 -2.749631019e+00 -2.749631019e+00 -3.941303230e+00 -3.941303230e+00 2.50 -3.440329395e+00 -3.440329395e+00 -4.016917847e+00 -4.016917847e+00 -2.742622296e+00 -2.742622296e+00 -3.967625220e+00 -3.967625220e+00 2.52 -3.434260234e+00 -3.434260234e+00 -4.027903063e+00 -4.027903063e+00 -2.733499924e+00 -2.733499924e+00 -3.987905012e+00 -3.987905012e+00 2.54 -3.426413608e+00 -3.426413608e+00 -4.034566893e+00 -4.034566893e+00 -2.722395931e+00 -2.722395931e+00 -4.002944856e+00 -4.002944856e+00 2.56 -3.416881509e+00 -3.416881509e+00 -4.037037777e+00 -4.037037777e+00 -2.709244240e+00 -2.709244240e+00 -4.013139638e+00 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