# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = MnSi # 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 5.829486814e+02 5.829486814e+02 nan nan 0.80 nan nan nan nan 5.405330962e+02 5.405330962e+02 nan nan 0.82 nan nan nan nan 5.016798589e+02 5.016798589e+02 nan nan 0.84 nan nan nan nan 4.660347162e+02 4.660347162e+02 nan nan 0.86 nan nan nan nan 4.332852130e+02 4.332852130e+02 nan nan 0.88 nan nan nan nan 4.031549469e+02 4.031549469e+02 nan nan 0.90 4.374650140e+02 4.374650140e+02 nan nan 3.753987210e+02 3.753987210e+02 nan nan 0.92 4.067933389e+02 4.067933389e+02 nan nan 3.497984382e+02 3.497984382e+02 nan nan 0.94 3.785941807e+02 3.785941807e+02 nan nan 3.261596042e+02 3.261596042e+02 nan nan 0.96 3.526346614e+02 3.526346614e+02 nan nan 3.043083481e+02 3.043083481e+02 nan nan 0.98 3.287073860e+02 3.287073860e+02 4.523671331e+02 4.523671331e+02 2.840888713e+02 2.840888713e+02 nan nan 1.00 3.066272460e+02 3.066272460e+02 4.224690895e+02 4.224690895e+02 2.653612549e+02 2.653612549e+02 1.141009462e+03 1.141009462e+03 1.02 2.862286787e+02 2.862286787e+02 3.948280204e+02 3.948280204e+02 2.479995735e+02 2.479995735e+02 1.042175247e+03 1.042175247e+03 1.04 2.673633035e+02 2.673633035e+02 3.692456018e+02 3.692456018e+02 2.318902649e+02 2.318902649e+02 9.522262999e+02 9.522262999e+02 1.06 2.498978800e+02 2.498978800e+02 3.455437118e+02 3.455437118e+02 2.169307162e+02 2.169307162e+02 8.703684821e+02 8.703684821e+02 1.08 2.337125421e+02 2.337125421e+02 3.235620765e+02 3.235620765e+02 2.030280379e+02 2.030280379e+02 7.958783430e+02 7.958783430e+02 1.10 2.186992617e+02 2.186992617e+02 3.031562208e+02 3.031562208e+02 1.900979932e+02 1.900979932e+02 7.280968610e+02 7.280968610e+02 1.12 2.047605132e+02 2.047605132e+02 2.841956869e+02 2.841956869e+02 1.780640637e+02 1.780640637e+02 6.664236478e+02 6.664236478e+02 1.14 1.918081083e+02 1.918081083e+02 2.665624803e+02 2.665624803e+02 1.668566317e+02 1.668566317e+02 6.103116221e+02 6.103116221e+02 1.16 1.797621748e+02 1.797621748e+02 2.501497085e+02 2.501497085e+02 1.564122603e+02 1.564122603e+02 5.592621344e+02 5.592621344e+02 1.18 1.685502634e+02 1.685502634e+02 2.348603887e+02 2.348603887e+02 1.466730611e+02 1.466730611e+02 5.128205323e+02 5.128205323e+02 1.20 1.581065621e+02 1.581065621e+02 2.206064003e+02 2.206064003e+02 1.375861361e+02 1.375861361e+02 4.705721361e+02 4.705721361e+02 1.22 1.483712036e+02 1.483712036e+02 2.073075613e+02 2.073075613e+02 1.291030832e+02 1.291030832e+02 4.321385960e+02 4.321385960e+02 1.24 1.392896553e+02 1.392896553e+02 1.948908140e+02 1.948908140e+02 1.211795586e+02 1.211795586e+02 3.971746056e+02 3.971746056e+02 1.26 1.308121794e+02 1.308121794e+02 1.832895054e+02 1.832895054e+02 1.137748880e+02 1.137748880e+02 3.653649382e+02 3.653649382e+02 1.28 1.228933541e+02 1.228933541e+02 1.724427476e+02 1.724427476e+02 1.068517197e+02 1.068517197e+02 3.364217616e+02 3.364217616e+02 1.30 1.154916494e+02 1.154916494e+02 1.622948527e+02 1.622948527e+02 1.003757162e+02 1.003757162e+02 3.100694067e+02 3.100694067e+02 1.32 1.085690492e+02 1.085690492e+02 1.527948281e+02 1.527948281e+02 9.431527803e+01 9.431527803e+01 2.859952344e+02 2.859952344e+02 1.34 1.020907147e+02 1.020907147e+02 1.438959277e+02 1.438959277e+02 8.864129597e+01 8.864129597e+01 2.639728738e+02 2.639728738e+02 1.36 9.602468450e+01 9.602468450e+01 1.355552512e+02 1.355552512e+02 8.332692973e+01 8.332692973e+01 2.438136526e+02 2.438136526e+02 1.38 9.034160581e+01 9.034160581e+01 1.277333858e+02 1.277333858e+02 7.834740819e+01 7.834740819e+01 2.253507371e+02 2.253507371e+02 1.40 8.501449413e+01 8.501449413e+01 1.203940855e+02 1.203940855e+02 7.367985003e+01 7.367985003e+01 2.084351839e+02 2.084351839e+02 1.42 8.001851787e+01 8.001851787e+01 1.135039834e+02 1.135039834e+02 6.930310192e+01 6.930310192e+01 1.929329157e+02 1.929329157e+02 1.44 7.533080450e+01 7.533080450e+01 1.070323331e+02 1.070323331e+02 6.519759216e+01 6.519759216e+01 1.787224085e+02 1.787224085e+02 1.46 7.093026661e+01 7.093026661e+01 1.009507765e+02 1.009507765e+02 6.134519864e+01 6.134519864e+01 1.656929217e+02 1.656929217e+02 1.48 6.679744505e+01 6.679744505e+01 9.523313425e+01 9.523313425e+01 5.772912898e+01 5.772912898e+01 1.537431392e+02 1.537431392e+02 1.50 6.291436736e+01 6.291436736e+01 8.985521700e+01 8.985521700e+01 5.433381188e+01 5.433381188e+01 1.427801170e+02 1.427801170e+02 1.52 5.926442021e+01 5.926442021e+01 8.479465483e+01 8.479465483e+01 5.114479853e+01 5.114479853e+01 1.327184561e+02 1.327184561e+02 1.54 5.583223377e+01 5.583223377e+01 8.003074298e+01 8.003074298e+01 4.814867279e+01 4.814867279e+01 1.234796394e+02 1.234796394e+02 1.56 5.260357717e+01 5.260357717e+01 7.554430213e+01 7.554430213e+01 4.533296952e+01 4.533296952e+01 1.149914852e+02 1.149914852e+02 1.58 4.956526382e+01 4.956526382e+01 7.131755202e+01 7.131755202e+01 4.268610013e+01 4.268610013e+01 1.071876836e+02 1.071876836e+02 1.60 4.670506528e+01 4.670506528e+01 6.733399636e+01 6.733399636e+01 4.019728450e+01 4.019728450e+01 1.000073890e+02 1.000073890e+02 1.62 4.401163323e+01 4.401163323e+01 6.357831858e+01 6.357831858e+01 3.785648892e+01 3.785648892e+01 9.339485315e+01 9.339485315e+01 1.64 4.147442842e+01 4.147442842e+01 6.003628690e+01 6.003628690e+01 3.565436929e+01 3.565436929e+01 8.729908536e+01 8.729908536e+01 1.66 3.908365598e+01 3.908365598e+01 5.669466786e+01 5.669466786e+01 3.358221904e+01 3.358221904e+01 8.167353212e+01 8.167353212e+01 1.68 3.683020651e+01 3.683020651e+01 5.354114764e+01 5.354114764e+01 3.163192149e+01 3.163192149e+01 7.647577233e+01 7.647577233e+01 1.70 3.470560238e+01 3.470560238e+01 5.056426018e+01 5.056426018e+01 2.979590609e+01 2.979590609e+01 7.166722475e+01 7.166722475e+01 1.72 3.270194855e+01 3.270194855e+01 4.775332155e+01 4.775332155e+01 2.806710826e+01 2.806710826e+01 6.721286669e+01 6.721286669e+01 1.74 3.081188787e+01 3.081188787e+01 4.509837007e+01 4.509837007e+01 2.643893247e+01 2.643893247e+01 6.308096392e+01 6.308096392e+01 1.76 2.902855998e+01 2.902855998e+01 4.259011142e+01 4.259011142e+01 2.490521831e+01 2.490521831e+01 5.924281169e+01 5.924281169e+01 1.78 2.734556380e+01 2.734556380e+01 4.021986842e+01 4.021986842e+01 2.346020922e+01 2.346020922e+01 5.567248759e+01 5.567248759e+01 1.80 2.575692316e+01 2.575692316e+01 3.797953506e+01 3.797953506e+01 2.209852368e+01 2.209852368e+01 5.234661607e+01 5.234661607e+01 1.82 2.425705523e+01 2.425705523e+01 3.586153427e+01 3.586153427e+01 2.081512868e+01 2.081512868e+01 4.924414309e+01 4.924414309e+01 1.84 2.284074159e+01 2.284074159e+01 3.385877921e+01 3.385877921e+01 1.960531521e+01 1.960531521e+01 4.634610279e+01 4.634610279e+01 1.86 2.150310170e+01 2.150310170e+01 3.196463768e+01 3.196463768e+01 1.846467564e+01 1.846467564e+01 4.363539433e+01 4.363539433e+01 1.88 2.023956840e+01 2.023956840e+01 3.017289944e+01 3.017289944e+01 1.738908281e+01 1.738908281e+01 4.109660337e+01 4.109660337e+01 1.90 1.904586549e+01 1.904586549e+01 2.847774607e+01 2.847774607e+01 1.637467068e+01 1.637467068e+01 3.871584057e+01 3.871584057e+01 1.92 1.791798705e+01 1.791798705e+01 2.687372336e+01 2.687372336e+01 1.541781649e+01 1.541781649e+01 3.648059260e+01 3.648059260e+01 1.94 1.685217837e+01 1.685217837e+01 2.535571568e+01 2.535571568e+01 1.451512413e+01 1.451512413e+01 3.437958517e+01 3.437958517e+01 1.96 1.584491840e+01 1.584491840e+01 2.391892255e+01 2.391892255e+01 1.366340884e+01 1.366340884e+01 3.240265776e+01 3.240265776e+01 1.98 1.489290359e+01 1.489290359e+01 2.255883684e+01 2.255883684e+01 1.285968294e+01 1.285968294e+01 3.054064925e+01 3.054064925e+01 2.00 1.399303286e+01 1.399303286e+01 2.127122480e+01 2.127122480e+01 1.210114263e+01 1.210114263e+01 2.878529401e+01 2.878529401e+01 2.02 1.314239387e+01 1.314239387e+01 2.005210751e+01 2.005210751e+01 1.138515575e+01 1.138515575e+01 2.712912767e+01 2.712912767e+01 2.04 1.233825022e+01 1.233825022e+01 1.889774373e+01 1.889774373e+01 1.070925030e+01 1.070925030e+01 2.556540203e+01 2.556540203e+01 2.06 1.157802963e+01 1.157802963e+01 1.780461410e+01 1.780461410e+01 1.007110393e+01 1.007110393e+01 2.408800833e+01 2.408800833e+01 2.08 1.085931308e+01 1.085931308e+01 1.676940648e+01 1.676940648e+01 9.468534007e+00 9.468534007e+00 2.269140830e+01 2.269140830e+01 2.10 1.017982460e+01 1.017982460e+01 1.578900231e+01 1.578900231e+01 8.899488423e+00 8.899488423e+00 2.137057222e+01 2.137057222e+01 2.12 9.537421970e+00 9.537421970e+00 1.486046410e+01 1.486046410e+01 8.362037024e+00 8.362037024e+00 2.012092316e+01 2.012092316e+01 2.14 8.930088007e+00 8.930088007e+00 1.398102367e+01 1.398102367e+01 7.854363585e+00 7.854363585e+00 1.893827377e+01 1.893827377e+01 2.16 8.355922481e+00 8.355922481e+00 1.314807138e+01 1.314807138e+01 7.374758297e+00 7.374758297e+00 1.781875475e+01 1.781875475e+01 2.18 7.813134651e+00 7.813134651e+00 1.235914601e+01 1.235914601e+01 6.921610744e+00 6.921610744e+00 1.675877647e+01 1.675877647e+01 2.20 7.300036302e+00 7.300036302e+00 1.161192545e+01 1.161192545e+01 6.493403283e+00 6.493403283e+00 1.575500220e+01 1.575500220e+01 2.22 6.815035281e+00 6.815035281e+00 1.090421798e+01 1.090421798e+01 6.088704801e+00 6.088704801e+00 1.480432467e+01 1.480432467e+01 2.24 6.356629493e+00 6.356629493e+00 1.023395420e+01 1.023395420e+01 5.706164820e+00 5.706164820e+00 1.390384507e+01 1.390384507e+01 2.26 5.923401303e+00 5.923401303e+00 9.599179481e+00 9.599179481e+00 5.344507859e+00 5.344507859e+00 1.305085455e+01 1.305085455e+01 2.28 5.514012328e+00 5.514012328e+00 8.998046953e+00 8.998046953e+00 5.002528043e+00 5.002528043e+00 1.224281032e+01 1.224281032e+01 2.30 5.127198594e+00 5.127198594e+00 8.428810996e+00 8.428810996e+00 4.679083867e+00 4.679083867e+00 1.147725769e+01 1.147725769e+01 2.32 4.761766008e+00 4.761766008e+00 7.889821117e+00 7.889821117e+00 4.373093051e+00 4.373093051e+00 1.075186329e+01 1.075186329e+01 2.34 4.416586147e+00 4.416586147e+00 7.379516282e+00 7.379516282e+00 4.083527394e+00 4.083527394e+00 1.006444902e+01 1.006444902e+01 2.36 4.090592323e+00 4.090592323e+00 6.896419606e+00 6.896419606e+00 3.809407496e+00 3.809407496e+00 9.412979267e+00 9.412979267e+00 2.38 3.782775909e+00 3.782775909e+00 6.439133392e+00 6.439133392e+00 3.549797164e+00 3.549797164e+00 8.795548905e+00 8.795548905e+00 2.40 3.492182914e+00 3.492182914e+00 6.006334511e+00 6.006334511e+00 3.303797266e+00 3.303797266e+00 8.210372504e+00 8.210372504e+00 2.42 3.217910773e+00 3.217910773e+00 5.596770062e+00 5.596770062e+00 3.070538618e+00 3.070538618e+00 7.655774644e+00 7.655774644e+00 2.44 2.959105350e+00 2.959105350e+00 5.209253324e+00 5.209253324e+00 2.849173303e+00 2.849173303e+00 7.130181187e+00 7.130181187e+00 2.46 2.714958140e+00 2.714958140e+00 4.842659975e+00 4.842659975e+00 2.638863398e+00 2.638863398e+00 6.632111416e+00 6.632111416e+00 2.48 2.484703639e+00 2.484703639e+00 4.495924528e+00 4.495924528e+00 2.438765331e+00 2.438765331e+00 6.160170928e+00 6.160170928e+00 2.50 2.267616886e+00 2.267616886e+00 4.168037015e+00 4.168037015e+00 2.248006652e+00 2.248006652e+00 5.713045209e+00 5.713045209e+00 2.52 2.063011169e+00 2.063011169e+00 3.858039871e+00 3.858039871e+00 2.065648879e+00 2.065648879e+00 5.289493833e+00 5.289493833e+00 2.54 1.870235855e+00 1.870235855e+00 3.565025003e+00 3.565025003e+00 1.890623058e+00 1.890623058e+00 4.888347883e+00 4.888347883e+00 2.56 1.688674376e+00 1.688674376e+00 3.288131055e+00 3.288131055e+00 1.721606681e+00 1.721606681e+00 4.508507825e+00 4.508507825e+00 2.58 1.517742328e+00 1.517742328e+00 3.026540831e+00 3.026540831e+00 1.556757445e+00 1.556757445e+00 4.148932690e+00 4.148932690e+00 2.60 1.356708714e+00 1.356708714e+00 2.779242913e+00 2.779242913e+00 1.392907129e+00 1.392907129e+00 3.808399415e+00 3.808399415e+00 2.62 1.239795216e+00 1.239795216e+00 2.591830652e+00 2.591830652e+00 1.246566722e+00 1.246566722e+00 3.532300713e+00 3.532300713e+00 2.64 1.195250895e+00 1.195250895e+00 2.501935054e+00 2.501935054e+00 1.109314702e+00 1.109314702e+00 3.358076983e+00 3.358076983e+00 2.66 1.208216315e+00 1.208216315e+00 2.489710253e+00 2.489710253e+00 5.898669068e-01 5.898669068e-01 3.265700934e+00 3.265700934e+00 2.68 1.265684568e+00 1.265684568e+00 2.537781499e+00 2.537781499e+00 5.353844261e-01 5.353844261e-01 3.237624823e+00 3.237624823e+00 2.70 1.356514087e+00 1.356514087e+00 2.631262209e+00 2.631262209e+00 5.594264005e-01 5.594264005e-01 3.258796860e+00 3.258796860e+00 2.72 1.471224955e+00 1.471224955e+00 2.757482350e+00 2.757482350e+00 6.202541158e-01 6.202541158e-01 3.316389006e+00 3.316389006e+00 2.74 1.601812526e+00 1.601812526e+00 2.905739889e+00 2.905739889e+00 7.020599700e-01 7.020599700e-01 3.399547931e+00 3.399547931e+00 2.76 1.741577107e+00 1.741577107e+00 3.067073686e+00 3.067073686e+00 7.958247297e-01 7.958247297e-01 3.499167447e+00 3.499167447e+00 2.78 1.884969321e+00 1.884969321e+00 3.234057268e+00 3.234057268e+00 8.954899694e-01 8.954899694e-01 3.607681899e+00 3.607681899e+00 2.80 2.027449601e+00 2.027449601e+00 3.400611465e+00 3.400611465e+00 9.966775779e-01 9.966775779e-01 3.718878444e+00 3.718878444e+00 2.82 2.165361003e+00 2.165361003e+00 3.561834794e+00 3.561834794e+00 1.096123788e+00 1.096123788e+00 3.827727122e+00 3.827727122e+00 2.84 2.295814614e+00 2.295814614e+00 3.713850644e+00 3.713850644e+00 1.191376238e+00 1.191376238e+00 3.930227766e+00 3.930227766e+00 2.86 2.416586251e+00 2.416586251e+00 3.853669516e+00 3.853669516e+00 1.280606889e+00 1.280606889e+00 4.023271986e+00 4.023271986e+00 2.88 2.526023854e+00 2.526023854e+00 3.979065517e+00 3.979065517e+00 1.362483787e+00 1.362483787e+00 4.104519441e+00 4.104519441e+00 2.90 2.622964706e+00 2.622964706e+00 4.088465963e+00 4.088465963e+00 1.436076282e+00 1.436076282e+00 4.172287232e+00 4.172287232e+00 2.92 2.706661504e+00 2.706661504e+00 4.180852786e+00 4.180852786e+00 1.500781082e+00 1.500781082e+00 4.225451129e+00 4.225451129e+00 2.94 2.776716760e+00 2.776716760e+00 4.255675038e+00 4.255675038e+00 1.556262615e+00 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