# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = CrMn # 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 3.551624639e+02 3.551624639e+02 nan nan 0.74 nan nan nan nan 3.314701881e+02 3.314701881e+02 nan nan 0.76 nan nan nan nan 3.092564867e+02 3.092564867e+02 nan nan 0.78 nan nan nan nan 2.884334008e+02 2.884334008e+02 nan nan 0.80 nan nan nan nan 2.689180194e+02 2.689180194e+02 nan nan 0.82 nan nan nan nan 2.506322098e+02 2.506322098e+02 nan nan 0.84 4.075206603e+02 4.075206603e+02 nan nan 2.335023398e+02 2.335023398e+02 nan nan 0.86 3.800549238e+02 3.800549238e+02 nan nan 2.174590108e+02 2.174590108e+02 nan nan 0.88 3.543356478e+02 3.543356478e+02 nan nan 2.024368217e+02 2.024368217e+02 nan nan 0.90 3.302557253e+02 3.302557253e+02 nan nan 1.883741486e+02 1.883741486e+02 nan nan 0.92 3.077144595e+02 3.077144595e+02 5.982036549e+02 5.982036549e+02 1.752129349e+02 1.752129349e+02 nan nan 0.94 2.866171710e+02 2.866171710e+02 5.567566963e+02 5.567566963e+02 1.628984793e+02 1.628984793e+02 5.949825737e+02 5.949825737e+02 0.96 2.668748481e+02 2.668748481e+02 5.180305874e+02 5.180305874e+02 1.513792522e+02 1.513792522e+02 5.550141174e+02 5.550141174e+02 0.98 2.484038386e+02 2.484038386e+02 4.818532127e+02 4.818532127e+02 1.406067351e+02 1.406067351e+02 5.175738663e+02 5.175738663e+02 1.00 2.311255313e+02 2.311255313e+02 4.480630210e+02 4.480630210e+02 1.305352508e+02 1.305352508e+02 4.825086916e+02 4.825086916e+02 1.02 2.149660621e+02 2.149660621e+02 4.165083938e+02 4.165083938e+02 1.211218016e+02 1.211218016e+02 4.496744191e+02 4.496744191e+02 1.04 1.998560295e+02 1.998560295e+02 3.870470507e+02 3.870470507e+02 1.123259139e+02 1.123259139e+02 4.189353313e+02 4.189353313e+02 1.06 1.857302166e+02 1.857302166e+02 3.595454891e+02 3.595454891e+02 1.041094948e+02 1.041094948e+02 3.901636893e+02 3.901636893e+02 1.08 1.725273609e+02 1.725273609e+02 3.338784574e+02 3.338784574e+02 9.643670832e+01 9.643670832e+01 3.632392791e+02 3.632392791e+02 1.10 1.601899187e+02 1.601899187e+02 3.099284583e+02 3.099284583e+02 8.927384591e+01 8.927384591e+01 3.380489795e+02 3.380489795e+02 1.12 1.486638150e+02 1.486638150e+02 2.875852823e+02 2.875852823e+02 8.258918523e+01 8.258918523e+01 3.144863191e+02 3.144863191e+02 1.14 1.378982386e+02 1.378982386e+02 2.667455674e+02 2.667455674e+02 7.635287722e+01 7.635287722e+01 2.924510993e+02 2.924510993e+02 1.16 1.278454503e+02 1.278454503e+02 2.473123857e+02 2.473123857e+02 7.053683928e+01 7.053683928e+01 2.718490404e+02 2.718490404e+02 1.18 1.184605916e+02 1.184605916e+02 2.291948539e+02 2.291948539e+02 6.511465653e+01 6.511465653e+01 2.525914456e+02 2.525914456e+02 1.20 1.097015253e+02 1.097015253e+02 2.123077669e+02 2.123077669e+02 6.006148886e+01 6.006148886e+01 2.345948685e+02 2.345948685e+02 1.22 1.015286822e+02 1.015286822e+02 1.965712533e+02 1.965712533e+02 5.535398120e+01 5.535398120e+01 2.177808163e+02 2.177808163e+02 1.24 9.390489345e+01 9.390489345e+01 1.819104506e+02 1.819104506e+02 5.097016838e+01 5.097016838e+01 2.020754673e+02 2.020754673e+02 1.26 8.679523783e+01 8.679523783e+01 1.682552005e+02 1.682552005e+02 4.688938936e+01 4.688938936e+01 1.874093905e+02 1.874093905e+02 1.28 8.016694180e+01 8.016694180e+01 1.555397619e+02 1.555397619e+02 4.309223488e+01 4.309223488e+01 1.737173373e+02 1.737173373e+02 1.30 7.398925299e+01 7.398925299e+01 1.437025405e+02 1.437025405e+02 3.956047646e+01 3.956047646e+01 1.609380010e+02 1.609380010e+02 1.32 6.823331733e+01 6.823331733e+01 1.326858357e+02 1.326858357e+02 3.627699668e+01 3.627699668e+01 1.490137850e+02 1.490137850e+02 1.34 6.287206585e+01 6.287206585e+01 1.224356012e+02 1.224356012e+02 3.322572462e+01 3.322572462e+01 1.378905841e+02 1.378905841e+02 1.36 5.788011729e+01 5.788011729e+01 1.129012208e+02 1.129012208e+02 3.039157381e+01 3.039157381e+01 1.275175791e+02 1.275175791e+02 1.38 5.323366310e+01 5.323366310e+01 1.040352974e+02 1.040352974e+02 2.776038225e+01 2.776038225e+01 1.178470583e+02 1.178470583e+02 1.40 4.891036629e+01 4.891036629e+01 9.579345462e+01 9.579345462e+01 2.531885750e+01 2.531885750e+01 1.088342350e+02 1.088342350e+02 1.42 4.488927824e+01 4.488927824e+01 8.813415003e+01 8.813415003e+01 2.305452866e+01 2.305452866e+01 1.004370593e+02 1.004370593e+02 1.44 4.115078168e+01 4.115078168e+01 8.101850008e+01 8.101850008e+01 2.095571517e+01 2.095571517e+01 9.261609024e+01 9.261609024e+01 1.46 3.767648209e+01 3.767648209e+01 7.441011526e+01 7.441011526e+01 1.901146079e+01 1.901146079e+01 8.533430457e+01 8.533430457e+01 1.48 3.444911981e+01 3.444911981e+01 6.827494528e+01 6.827494528e+01 1.721148092e+01 1.721148092e+01 7.855693579e+01 7.855693579e+01 1.50 3.145250328e+01 3.145250328e+01 6.258113354e+01 6.258113354e+01 1.554612360e+01 1.554612360e+01 7.225134349e+01 7.225134349e+01 1.52 2.867144605e+01 2.867144605e+01 5.729888050e+01 5.729888050e+01 1.400633270e+01 1.400633270e+01 6.638689002e+01 6.638689002e+01 1.54 2.609170638e+01 2.609170638e+01 5.240031518e+01 5.240031518e+01 1.258361319e+01 1.258361319e+01 6.093482385e+01 6.093482385e+01 1.56 2.369991971e+01 2.369991971e+01 4.785937459e+01 4.785937459e+01 1.126999827e+01 1.126999827e+01 5.586816930e+01 5.586816930e+01 1.58 2.148355297e+01 2.148355297e+01 4.365169038e+01 4.365169038e+01 1.005801843e+01 1.005801843e+01 5.116161699e+01 5.116161699e+01 1.60 1.943086506e+01 1.943086506e+01 3.975448244e+01 3.975448244e+01 8.940672269e+00 8.940672269e+00 4.679140633e+01 4.679140633e+01 1.62 1.753085896e+01 1.753085896e+01 3.614645901e+01 3.614645901e+01 7.911399094e+00 7.911399094e+00 4.273525658e+01 4.273525658e+01 1.64 1.577322753e+01 1.577322753e+01 3.280772272e+01 3.280772272e+01 6.964047129e+00 6.964047129e+00 3.897227603e+01 3.897227603e+01 1.66 1.414828631e+01 1.414828631e+01 2.971968272e+01 2.971968272e+01 6.092832875e+00 6.092832875e+00 3.548284586e+01 3.548284586e+01 1.68 1.264696917e+01 1.264696917e+01 2.686497174e+01 2.686497174e+01 5.292342223e+00 5.292342223e+00 3.224858833e+01 3.224858833e+01 1.70 1.126080027e+01 1.126080027e+01 2.422736865e+01 2.422736865e+01 4.557515455e+00 4.557515455e+00 2.925230457e+01 2.925230457e+01 1.72 9.981856416e+00 9.981856416e+00 2.179172550e+01 2.179172550e+01 3.883625741e+00 3.883625741e+00 2.647790124e+01 2.647790124e+01 1.74 8.802731858e+00 8.802731858e+00 1.954389922e+01 1.954389922e+01 3.266259035e+00 3.266259035e+00 2.391032154e+01 2.391032154e+01 1.76 7.716505346e+00 7.716505346e+00 1.747068743e+01 1.747068743e+01 2.701295262e+00 2.701295262e+00 2.153548056e+01 2.153548056e+01 1.78 6.716711331e+00 6.716711331e+00 1.555976828e+01 1.555976828e+01 2.184890692e+00 2.184890692e+00 1.934020452e+01 1.934020452e+01 1.80 5.797323482e+00 5.797323482e+00 1.379964399e+01 1.379964399e+01 1.713461395e+00 1.713461395e+00 1.731217377e+01 1.731217377e+01 1.82 4.952715494e+00 4.952715494e+00 1.217958787e+01 1.217958787e+01 1.283667690e+00 1.283667690e+00 1.543987352e+01 1.543987352e+01 1.84 4.177628264e+00 4.177628264e+00 1.068959469e+01 1.068959469e+01 8.923994952e-01 8.923994952e-01 1.371256492e+01 1.371256492e+01 1.86 3.467146876e+00 3.467146876e+00 9.320334091e+00 9.320334091e+00 5.367625016e-01 5.367625016e-01 1.212021602e+01 1.212021602e+01 1.88 2.816679908e+00 2.816679908e+00 8.063106921e+00 8.063106921e+00 2.140656773e-01 2.140656773e-01 1.065344769e+01 1.065344769e+01 1.90 2.221963756e+00 2.221963756e+00 6.909804288e+00 6.909804288e+00 -7.817474060e-02 -7.817474060e-02 9.303524696e+00 9.303524696e+00 1.92 1.679040521e+00 1.679040521e+00 5.852869200e+00 5.852869200e+00 -3.422490708e-01 -3.422490708e-01 8.062313698e+00 8.062313698e+00 1.94 1.184207560e+00 1.184207560e+00 4.885260589e+00 4.885260589e+00 -5.802870935e-01 -5.802870935e-01 6.922204247e+00 6.922204247e+00 1.96 7.340005739e-01 7.340005739e-01 4.000419614e+00 4.000419614e+00 -7.942687752e-01 -7.942687752e-01 5.876075220e+00 5.876075220e+00 1.98 3.251794685e-01 3.251794685e-01 3.192238077e+00 3.192238077e+00 -9.860333192e-01 -9.860333192e-01 4.917265559e+00 4.917265559e+00 2.00 -4.528501575e-02 -4.528501575e-02 2.455028835e+00 2.455028835e+00 -1.157287848e+00 -1.157287848e+00 4.039546632e+00 4.039546632e+00 2.02 -3.802239332e-01 -3.802239332e-01 1.783498091e+00 1.783498091e+00 -1.309615723e+00 -1.309615723e+00 3.237096139e+00 3.237096139e+00 2.04 -6.822820634e-01 -6.822820634e-01 1.172719430e+00 1.172719430e+00 -1.444484503e+00 -1.444484503e+00 2.504473478e+00 2.504473478e+00 2.06 -9.539291771e-01 -9.539291771e-01 6.181095154e-01 6.181095154e-01 -1.563253543e+00 -1.563253543e+00 1.836596513e+00 1.836596513e+00 2.08 -1.197470672e+00 -1.197470672e+00 1.154053268e-01 1.154053268e-01 -1.667181214e+00 -1.667181214e+00 1.228719642e+00 1.228719642e+00 2.10 -1.415057612e+00 -1.415057612e+00 -3.393571466e-01 -3.393571466e-01 -1.757431768e+00 -1.757431768e+00 6.764079024e-01 6.764079024e-01 2.12 -1.608696195e+00 -1.608696195e+00 -7.498628509e-01 -7.498628509e-01 -1.835081812e+00 -1.835081812e+00 1.754955745e-01 1.754955745e-01 2.14 -1.780256688e+00 -1.780256688e+00 -1.119536334e+00 -1.119536334e+00 -1.901126407e+00 -1.901126407e+00 -2.779077089e-01 -2.779077089e-01 2.16 -1.931481839e+00 -1.931481839e+00 -1.451559196e+00 -1.451559196e+00 -1.956484786e+00 -1.956484786e+00 -6.874237151e-01 -6.874237151e-01 2.18 -2.064004164e+00 -2.064004164e+00 -1.748886513e+00 -1.748886513e+00 -2.002011921e+00 -2.002011921e+00 -1.056435431e+00 -1.056435431e+00 2.20 -2.179381541e+00 -2.179381541e+00 -2.014261962e+00 -2.014261962e+00 -2.038522236e+00 -2.038522236e+00 -1.388140854e+00 -1.388140854e+00 2.22 -2.279067733e+00 -2.279067733e+00 -2.250232279e+00 -2.250232279e+00 -2.066769870e+00 -2.066769870e+00 -1.685519597e+00 -1.685519597e+00 2.24 -2.364407647e+00 -2.364407647e+00 -2.459160551e+00 -2.459160551e+00 -2.087445351e+00 -2.087445351e+00 -1.951332074e+00 -1.951332074e+00 2.26 -2.436644943e+00 -2.436644943e+00 -2.643238736e+00 -2.643238736e+00 -2.101180455e+00 -2.101180455e+00 -2.188134798e+00 -2.188134798e+00 2.28 -2.496929142e+00 -2.496929142e+00 -2.804499342e+00 -2.804499342e+00 -2.108552667e+00 -2.108552667e+00 -2.398294646e+00 -2.398294646e+00 2.30 -2.546322250e+00 -2.546322250e+00 -2.944826357e+00 -2.944826357e+00 -2.110089311e+00 -2.110089311e+00 -2.584002163e+00 -2.584002163e+00 2.32 -2.585804944e+00 -2.585804944e+00 -3.065965453e+00 -3.065965453e+00 -2.106222411e+00 -2.106222411e+00 -2.747283982e+00 -2.747283982e+00 2.34 -2.616282342e+00 -2.616282342e+00 -3.169533526e+00 -3.169533526e+00 -2.097037581e+00 -2.097037581e+00 -2.890014406e+00 -2.890014406e+00 2.36 -2.638589386e+00 -2.638589386e+00 -3.257027600e+00 -3.257027600e+00 -2.083554039e+00 -2.083554039e+00 -3.013926209e+00 -3.013926209e+00 2.38 -2.653495866e+00 -2.653495866e+00 -3.329833154e+00 -3.329833154e+00 -2.066157016e+00 -2.066157016e+00 -3.120620704e+00 -3.120620704e+00 2.40 -2.661711095e+00 -2.661711095e+00 -3.389231886e+00 -3.389231886e+00 -2.044930935e+00 -2.044930935e+00 -3.211577130e+00 -3.211577130e+00 2.42 -2.663888280e+00 -2.663888280e+00 -3.436408974e+00 -3.436408974e+00 -2.020177895e+00 -2.020177895e+00 -3.288157712e+00 -3.288157712e+00 2.44 -2.660628580e+00 -2.660628580e+00 -3.472459841e+00 -3.472459841e+00 -1.992175067e+00 -1.992175067e+00 -3.351592002e+00 -3.351592002e+00 2.46 -2.652484904e+00 -2.652484904e+00 -3.498396478e+00 -3.498396478e+00 -1.961178916e+00 -1.961178916e+00 -3.403004763e+00 -3.403004763e+00 2.48 -2.639965435e+00 -2.639965435e+00 -3.515153341e+00 -3.515153341e+00 -1.927429943e+00 -1.927429943e+00 -3.443437571e+00 -3.443437571e+00 2.50 -2.623536917e+00 -2.623536917e+00 -3.523592849e+00 -3.523592849e+00 -1.891158047e+00 -1.891158047e+00 -3.473854635e+00 -3.473854635e+00 2.52 -2.603627228e+00 -2.603627228e+00 -3.524509861e+00 -3.524509861e+00 -1.852588248e+00 -1.852588248e+00 -3.495147492e+00 -3.495147492e+00 2.54 -2.580607547e+00 -2.580607547e+00 -3.518608894e+00 -3.518608894e+00 -1.811933653e+00 -1.811933653e+00 -3.508112439e+00 -3.508112439e+00 2.56 -2.554791165e+00 -2.554791165e+00 -3.506504260e+00 -3.506504260e+00 -1.769400595e+00 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