# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2006--Lee-B-J-Lee-T-H-Kim-S-J--Fe-N # implementation = 2006--Lee-B-J--Fe-N--LAMMPS--ipr1 # composition = FeN # 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 2.290149368e+02 2.290149368e+02 nan nan 0.64 nan nan nan nan 2.119675333e+02 2.119675333e+02 nan nan 0.66 nan nan nan nan 1.959296771e+02 1.959296771e+02 nan nan 0.68 nan nan nan nan 1.808873039e+02 1.808873039e+02 nan nan 0.70 nan nan nan nan 1.668153245e+02 1.668153245e+02 nan nan 0.72 4.800244035e+02 4.800244035e+02 nan nan 1.536804346e+02 1.536804346e+02 nan nan 0.74 4.434902509e+02 4.434902509e+02 nan nan 1.414434728e+02 1.414434728e+02 nan nan 0.76 4.095798136e+02 4.095798136e+02 nan nan 1.300613700e+02 1.300613700e+02 nan nan 0.78 3.781111089e+02 3.781111089e+02 5.090207058e+02 5.090207058e+02 1.194887378e+02 1.194887378e+02 nan nan 0.80 3.489144639e+02 3.489144639e+02 4.710719578e+02 4.710719578e+02 1.096791418e+02 1.096791418e+02 5.011665464e+02 5.011665464e+02 0.82 3.218316994e+02 3.218316994e+02 4.360554009e+02 4.360554009e+02 1.005861030e+02 1.005861030e+02 4.629380157e+02 4.629380157e+02 0.84 2.967153677e+02 2.967153677e+02 4.037227106e+02 4.037227106e+02 9.216386693e+01 9.216386693e+01 4.277373577e+02 4.277373577e+02 0.86 2.734280388e+02 2.734280388e+02 3.738486574e+02 3.738486574e+02 8.436797914e+01 8.436797914e+01 3.953090666e+02 3.953090666e+02 0.88 2.518416349e+02 2.518416349e+02 3.462289316e+02 3.462289316e+02 7.715569777e+01 7.715569777e+01 3.654198597e+02 3.654198597e+02 0.90 2.318368067e+02 2.318368067e+02 3.206781332e+02 3.206781332e+02 7.048627461e+01 7.048627461e+01 3.378569313e+02 3.378569313e+02 0.92 2.133023515e+02 2.133023515e+02 2.970279261e+02 2.970279261e+02 6.432112923e+01 6.432112923e+01 3.124262703e+02 3.124262703e+02 0.94 1.961346692e+02 1.961346692e+02 2.751253569e+02 2.751253569e+02 5.862393864e+01 5.862393864e+01 2.889510628e+02 2.889510628e+02 0.96 1.802372539e+02 1.802372539e+02 2.548313287e+02 2.548313287e+02 5.336066130e+01 5.336066130e+01 2.672701903e+02 2.672701903e+02 0.98 1.655202186e+02 1.655202186e+02 2.360192227e+02 2.360192227e+02 4.849951151e+01 4.849951151e+01 2.472368306e+02 2.472368306e+02 1.00 1.518998516e+02 1.518998516e+02 2.185736570e+02 2.185736570e+02 4.401089707e+01 4.401089707e+01 2.287171631e+02 2.287171631e+02 1.02 1.392982019e+02 1.392982019e+02 2.023893709e+02 2.023893709e+02 3.986733136e+01 3.986733136e+01 2.115891771e+02 2.115891771e+02 1.04 1.276426918e+02 1.276426918e+02 1.873702243e+02 1.873702243e+02 3.604332814e+01 3.604332814e+01 1.957415803e+02 1.957415803e+02 1.06 1.168657548e+02 1.168657548e+02 1.734283017e+02 1.734283017e+02 3.251528629e+01 3.251528629e+01 1.810728024e+02 1.810728024e+02 1.08 1.069044982e+02 1.069044982e+02 1.604831104e+02 1.604831104e+02 2.926136949e+01 2.926136949e+01 1.674900882e+02 1.674900882e+02 1.10 9.770038734e+01 9.770038734e+01 1.484608632e+02 1.484608632e+02 2.626138515e+01 2.626138515e+01 1.549086742e+02 1.549086742e+02 1.12 8.919895068e+01 8.919895068e+01 1.372938372e+02 1.372938372e+02 2.349666533e+01 2.349666533e+01 1.432510429e+02 1.432510429e+02 1.14 8.134950492e+01 8.134950492e+01 1.269198002e+02 1.269198002e+02 2.094995193e+01 2.094995193e+01 1.324462472e+02 1.324462472e+02 1.16 7.410489796e+01 7.410489796e+01 1.172814977e+02 1.172814977e+02 1.860528742e+01 1.860528742e+01 1.224293007e+02 1.224293007e+02 1.18 6.742126906e+01 6.742126906e+01 1.083261937e+02 1.083261937e+02 1.644791213e+01 1.644791213e+01 1.131406266e+02 1.131406266e+02 1.20 6.125782500e+01 6.125782500e+01 1.000052601e+02 1.000052601e+02 1.446416838e+01 1.446416838e+01 1.045255601e+02 1.045255601e+02 1.22 5.557663103e+01 5.557663103e+01 9.227380789e+01 9.227380789e+01 1.264141176e+01 1.264141176e+01 9.653390041e+01 9.653390041e+01 1.24 5.034241589e+01 5.034241589e+01 8.509035687e+01 8.509035687e+01 1.096792935e+01 1.096792935e+01 8.911950541e+01 8.911950541e+01 1.26 4.552238972e+01 4.552238972e+01 7.841653895e+01 7.841653895e+01 9.432864718e+00 9.432864718e+00 8.223992701e+01 8.223992701e+01 1.28 4.108607428e+01 4.108607428e+01 7.221683137e+01 7.221683137e+01 8.026149328e+00 8.026149328e+00 7.585608170e+01 7.585608170e+01 1.30 3.700514441e+01 3.700514441e+01 6.645831662e+01 6.645831662e+01 6.738439901e+00 6.738439901e+00 6.993195340e+01 6.993195340e+01 1.32 3.325328021e+01 3.325328021e+01 6.111046603e+01 6.111046603e+01 5.561061366e+00 5.561061366e+00 6.443432509e+01 6.443432509e+01 1.34 2.980602911e+01 2.980602911e+01 5.614494443e+01 5.614494443e+01 4.485954875e+00 4.485954875e+00 5.933253653e+01 5.933253653e+01 1.36 2.664067719e+01 2.664067719e+01 5.153543359e+01 5.153543359e+01 3.505630482e+00 3.505630482e+00 5.459826522e+01 5.459826522e+01 1.38 2.373612920e+01 2.373612920e+01 4.725747234e+01 4.725747234e+01 2.613124027e+00 2.613124027e+00 5.020532825e+01 5.020532825e+01 1.40 2.107279667e+01 2.107279667e+01 4.328831161e+01 4.328831161e+01 1.801957837e+00 1.801957837e+00 4.612950308e+01 4.612950308e+01 1.42 1.863249354e+01 1.863249354e+01 3.960678278e+01 3.960678278e+01 1.066104866e+00 1.066104866e+00 4.234836505e+01 4.234836505e+01 1.44 1.639833888e+01 1.639833888e+01 3.619317792e+01 3.619317792e+01 3.999559225e-01 3.999559225e-01 3.884114010e+01 3.884114010e+01 1.46 1.435466615e+01 1.435466615e+01 3.302914056e+01 3.302914056e+01 -2.017103140e-01 -2.017103140e-01 3.558857116e+01 3.558857116e+01 1.48 1.248693870e+01 1.248693870e+01 3.009756615e+01 3.009756615e+01 -7.437547849e-01 -7.437547849e-01 3.257279667e+01 3.257279667e+01 1.50 1.078167091e+01 1.078167091e+01 2.738251087e+01 2.738251087e+01 -1.230703292e+00 -1.230703292e+00 2.977724016e+01 2.977724016e+01 1.52 9.226354750e+00 9.226354750e+00 2.486910825e+01 2.486910825e+01 -1.666769492e+00 -1.666769492e+00 2.718650969e+01 2.718650969e+01 1.54 7.809391348e+00 7.809391348e+00 2.254349262e+01 2.254349262e+01 -2.055654320e+00 -2.055654320e+00 2.478630619e+01 2.478630619e+01 1.56 6.520027187e+00 6.520027187e+00 2.039272877e+01 2.039272877e+01 -2.400402925e+00 -2.400402925e+00 2.256333987e+01 2.256333987e+01 1.58 5.348294694e+00 5.348294694e+00 1.840474726e+01 1.840474726e+01 -2.706199489e+00 -2.706199489e+00 2.050525379e+01 2.050525379e+01 1.60 4.284956888e+00 4.284956888e+00 1.656828478e+01 1.656828478e+01 -2.975273427e+00 -2.975273427e+00 1.860055397e+01 1.860055397e+01 1.62 3.321455812e+00 3.321455812e+00 1.487282909e+01 1.487282909e+01 -3.210567236e+00 -3.210567236e+00 1.683854544e+01 1.683854544e+01 1.64 2.449864521e+00 2.449864521e+00 1.330856816e+01 1.330856816e+01 -3.414818352e+00 -3.414818352e+00 1.520927353e+01 1.520927353e+01 1.66 1.662842358e+00 1.662842358e+00 1.186634309e+01 1.186634309e+01 -3.590572696e+00 -3.590572696e+00 1.370347003e+01 1.370347003e+01 1.68 9.535933222e-01 9.535933222e-01 1.053760446e+01 1.053760446e+01 -3.740197284e+00 -3.740197284e+00 1.231250374e+01 1.231250374e+01 1.70 3.158273002e-01 3.158273002e-01 9.314371881e+00 9.314371881e+00 -3.865891996e+00 -3.865891996e+00 1.102833491e+01 1.102833491e+01 1.72 -2.562760150e-01 -2.562760150e-01 8.189196400e+00 8.189196400e+00 -3.969700551e+00 -3.969700551e+00 9.843473319e+00 9.843473319e+00 1.74 -7.681007114e-01 -7.681007114e-01 7.155125542e+00 7.155125542e+00 -4.053520760e+00 -4.053520760e+00 8.750939639e+00 8.750939639e+00 1.76 -1.224625915e+00 -1.224625915e+00 6.205670790e+00 6.205670790e+00 -4.119114116e+00 -4.119114116e+00 7.744229731e+00 7.744229731e+00 1.78 -1.630454874e+00 -1.630454874e+00 5.334777288e+00 5.334777288e+00 -4.168114756e+00 -4.168114756e+00 6.817281686e+00 6.817281686e+00 1.80 -1.989842018e+00 -1.989842018e+00 4.536795602e+00 4.536795602e+00 -4.202037851e+00 -4.202037851e+00 5.964445337e+00 5.964445337e+00 1.82 -2.306718134e+00 -2.306718134e+00 3.806455372e+00 3.806455372e+00 -4.222287464e+00 -4.222287464e+00 5.180454029e+00 5.180454029e+00 1.84 -2.584713777e+00 -2.584713777e+00 3.138840712e+00 3.138840712e+00 -4.230163904e+00 -4.230163904e+00 4.460398468e+00 4.460398468e+00 1.86 -2.827181047e+00 -2.827181047e+00 2.529367243e+00 2.529367243e+00 -4.226870618e+00 -4.226870618e+00 3.799702465e+00 3.799702465e+00 1.88 -3.037213839e+00 -3.037213839e+00 1.973760613e+00 1.973760613e+00 -4.213520646e+00 -4.213520646e+00 3.194100423e+00 3.194100423e+00 1.90 -3.217666665e+00 -3.217666665e+00 1.468036422e+00 1.468036422e+00 -4.191142674e+00 -4.191142674e+00 2.639616428e+00 2.639616428e+00 1.92 -3.371172158e+00 -3.371172158e+00 1.008481438e+00 1.008481438e+00 -4.160686700e+00 -4.160686700e+00 2.132544813e+00 2.132544813e+00 1.94 -3.500157336e+00 -3.500157336e+00 5.916360245e-01 5.916360245e-01 -4.123029351e+00 -4.123029351e+00 1.669432071e+00 1.669432071e+00 1.96 -3.606858715e+00 -3.606858715e+00 2.142776816e-01 2.142776816e-01 -4.078978857e+00 -4.078978857e+00 1.247060034e+00 1.247060034e+00 1.98 -3.693336361e+00 -3.693336361e+00 -1.265943543e-01 -1.265943543e-01 -4.029279722e+00 -4.029279722e+00 8.624301947e-01 8.624301947e-01 2.00 -3.761486933e+00 -3.761486933e+00 -4.337735401e-01 -4.337735401e-01 -3.974617089e+00 -3.974617089e+00 5.127491043e-01 5.127491043e-01 2.02 -3.813055803e+00 -3.813055803e+00 -7.098595393e-01 -7.098595393e-01 -3.915620840e+00 -3.915620840e+00 1.954147554e-01 1.954147554e-01 2.04 -3.849648317e+00 -3.849648317e+00 -9.572708826e-01 -9.572708826e-01 -3.852869426e+00 -3.852869426e+00 -9.199611704e-02 -9.199611704e-02 2.06 -3.872740242e+00 -3.872740242e+00 -1.178256828e+00 -1.178256828e+00 -3.786893461e+00 -3.786893461e+00 -3.517283948e-01 -3.517283948e-01 2.08 -3.883687474e+00 -3.883687474e+00 -1.374908476e+00 -1.374908476e+00 -3.718179083e+00 -3.718179083e+00 -5.854434657e-01 -5.854434657e-01 2.10 -3.883735043e+00 -3.883735043e+00 -1.549169178e+00 -1.549169178e+00 -3.647171100e+00 -3.647171100e+00 -7.942111909e-01 -7.942111909e-01 2.12 -3.874025473e+00 -3.874025473e+00 -1.702844297e+00 -1.702844297e+00 -3.574275936e+00 -3.574275936e+00 -9.826579764e-01 -9.826579764e-01 2.14 -3.855606539e+00 -3.855606539e+00 -1.837610348e+00 -1.837610348e+00 -3.499864383e+00 -3.499864383e+00 -1.151291765e+00 -1.151291765e+00 2.16 -3.829438464e+00 -3.829438464e+00 -1.954828117e+00 -1.954828117e+00 -3.422513712e+00 -3.422513712e+00 -1.301409002e+00 -1.301409002e+00 2.18 -3.796400594e+00 -3.796400594e+00 -2.052222941e+00 -2.052222941e+00 -3.308109677e+00 -3.308109677e+00 -1.434472256e+00 -1.434472256e+00 2.20 -3.757297588e+00 -3.757297588e+00 -2.126798095e+00 -2.126798095e+00 -3.109364598e+00 -3.109364598e+00 -1.551840984e+00 -1.551840984e+00 2.22 -3.712865156e+00 -3.712865156e+00 -2.199138221e+00 -2.199138221e+00 -3.018433755e+00 -3.018433755e+00 -1.654778407e+00 -1.654778407e+00 2.24 -3.663775382e+00 -3.663775382e+00 -2.260604484e+00 -2.260604484e+00 -2.940904154e+00 -2.940904154e+00 -1.744457938e+00 -1.744457938e+00 2.26 -3.610641655e+00 -3.610641655e+00 -2.310993974e+00 -2.310993974e+00 -2.863902876e+00 -2.863902876e+00 -1.821969191e+00 -1.821969191e+00 2.28 -3.554023236e+00 -3.554023236e+00 -2.351289332e+00 -2.351289332e+00 -2.787568201e+00 -2.787568201e+00 -1.888323609e+00 -1.888323609e+00 2.30 -3.494429492e+00 -3.494429492e+00 -2.382399754e+00 -2.382399754e+00 -2.712023388e+00 -2.712023388e+00 -1.944459714e+00 -1.944459714e+00 2.32 -3.432323820e+00 -3.432323820e+00 -2.405166021e+00 -2.405166021e+00 -2.637377774e+00 -2.637377774e+00 -1.991248028e+00 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