# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Daw-M-S-Chandross-M--fictional-spread-alloy # implementation = 2023--Daw-M-S--fictional-spread-alloy--LAMMPS--ipr1 # composition = AB # 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 2026-08-31 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan 3.307396805e+06 3.307396805e+06 3.301195562e+06 3.301195562e+06 nan nan 0.72 nan nan nan nan 2.952730292e+06 2.952730292e+06 2.947090207e+06 2.947090207e+06 nan nan 0.74 nan nan nan nan 2.635942691e+06 2.635942691e+06 2.630838050e+06 2.630838050e+06 nan nan 0.76 nan nan nan nan 2.352200100e+06 2.352200100e+06 2.347590557e+06 2.347590557e+06 nan nan 0.78 nan nan nan nan 2.097374029e+06 2.097374029e+06 2.093204774e+06 2.093204774e+06 nan nan 0.80 3.424892354e+06 3.424892354e+06 nan nan 1.867942231e+06 1.867942231e+06 1.864136516e+06 1.864136516e+06 nan nan 0.82 3.102121598e+06 3.102121598e+06 nan nan 1.660861226e+06 1.660861226e+06 1.657375296e+06 1.657375296e+06 nan nan 0.84 2.809796670e+06 2.809796670e+06 nan nan 1.473506138e+06 1.473506138e+06 1.470319072e+06 1.470319072e+06 nan nan 0.86 2.544464236e+06 2.544464236e+06 nan nan 1.303622693e+06 1.303622693e+06 1.300709694e+06 1.300709694e+06 nan nan 0.88 2.303158494e+06 2.303158494e+06 3.309195802e+06 3.309195802e+06 1.149269976e+06 1.149269976e+06 1.146596959e+06 1.146596959e+06 nan nan 0.90 2.083239997e+06 2.083239997e+06 3.021604017e+06 3.021604017e+06 1.008745841e+06 1.008745841e+06 1.006301615e+06 1.006301615e+06 3.237239758e+06 3.237239758e+06 0.92 1.882447969e+06 1.882447969e+06 2.758831676e+06 2.758831676e+06 8.805660993e+05 8.805660993e+05 8.783445066e+05 8.783445066e+05 2.960425298e+06 2.960425298e+06 0.94 1.698747237e+06 1.698747237e+06 2.518327218e+06 2.518327218e+06 7.634443679e+05 7.634443679e+05 7.614286275e+05 7.614286275e+05 2.707048661e+06 2.707048661e+06 0.96 1.530392172e+06 1.530392172e+06 2.297803917e+06 2.297803917e+06 6.562453478e+05 6.562453478e+05 6.544173270e+05 6.544173270e+05 2.474697655e+06 2.474697655e+06 0.98 1.375845001e+06 1.375845001e+06 2.095263513e+06 2.095263513e+06 5.579745843e+05 5.579745843e+05 5.563092211e+05 5.563092211e+05 2.261268226e+06 2.261268226e+06 1.00 1.233764276e+06 1.233764276e+06 1.908946087e+06 1.908946087e+06 4.677573638e+05 4.677573638e+05 4.662291367e+05 4.662291367e+05 2.064907526e+06 2.064907526e+06 1.02 1.102947825e+06 1.102947825e+06 1.737265510e+06 1.737265510e+06 3.847961707e+05 3.847961707e+05 3.833976574e+05 3.833976574e+05 1.883965601e+06 1.883965601e+06 1.04 9.823177718e+05 9.823177718e+05 1.578840573e+06 1.578840573e+06 3.084009153e+05 3.084009153e+05 3.071201387e+05 3.071201387e+05 1.716984389e+06 1.716984389e+06 1.06 8.709299884e+05 8.709299884e+05 1.432458979e+06 1.432458979e+06 2.390077192e+05 2.390077192e+05 2.378984982e+05 2.378984982e+05 1.562672346e+06 1.562672346e+06 1.08 7.679542021e+05 7.679542021e+05 1.297025478e+06 1.297025478e+06 1.815403397e+05 1.815403397e+05 1.806696898e+05 1.806696898e+05 1.419877050e+06 1.419877050e+06 1.10 6.726264005e+05 6.726264005e+05 1.171556693e+06 1.171556693e+06 1.379357522e+05 1.379357522e+05 1.372786467e+05 1.372786467e+05 1.287572344e+06 1.287572344e+06 1.12 5.842633507e+05 5.842633507e+05 1.055176503e+06 1.055176503e+06 1.050688128e+05 1.050688128e+05 1.045758751e+05 1.045758751e+05 1.164825517e+06 1.164825517e+06 1.14 5.022659888e+05 5.022659888e+05 9.470837375e+05 9.470837375e+05 8.022220522e+04 8.022220522e+04 7.985553411e+04 7.985553411e+04 1.050805625e+06 1.050805625e+06 1.16 4.260798279e+05 4.260798279e+05 8.465659963e+05 8.465659963e+05 6.138585713e+04 6.138585713e+04 6.111538122e+04 6.111538122e+04 9.447679160e+05 9.447679160e+05 1.18 3.552047825e+05 3.552047825e+05 7.529955930e+05 7.529955930e+05 4.707009363e+04 4.707009363e+04 4.687020253e+04 4.687020253e+04 8.460471937e+05 8.460471937e+05 1.20 2.892060610e+05 2.892060610e+05 6.657959929e+05 6.657959929e+05 3.616243565e+04 3.616243565e+04 3.601525306e+04 3.601525306e+04 7.540297161e+05 7.540297161e+05 1.22 2.293619261e+05 2.293619261e+05 5.844568120e+05 5.844568120e+05 2.783206308e+04 2.783206308e+04 2.772458368e+04 2.772458368e+04 6.681791929e+05 6.681791929e+05 1.24 1.794223878e+05 1.794223878e+05 5.085171275e+05 5.085171275e+05 2.145715687e+04 2.145715687e+04 2.137882820e+04 2.137882820e+04 5.880131136e+05 5.880131136e+05 1.26 1.404938737e+05 1.404938737e+05 4.375381456e+05 4.375381456e+05 1.656887729e+04 1.656887729e+04 1.651193965e+04 1.651193965e+04 5.130902283e+05 5.130902283e+05 1.28 1.102033111e+05 1.102033111e+05 3.711416334e+05 3.711416334e+05 1.281358214e+04 1.281358214e+04 1.277190366e+04 1.277190366e+04 4.429986530e+05 4.429986530e+05 1.30 8.658164768e+04 8.658164768e+04 3.089856825e+05 3.089856825e+05 9.923474628e+03 9.923474628e+03 9.892315764e+03 9.892315764e+03 3.773672479e+05 3.773672479e+05 1.32 6.812402861e+04 6.812402861e+04 2.511735074e+05 2.511735074e+05 7.695299393e+03 7.695299393e+03 7.671474418e+03 7.671474418e+03 3.158572938e+05 3.158572938e+05 1.34 5.367505144e+04 5.367505144e+04 2.007849784e+05 2.007849784e+05 5.974439746e+03 5.974439746e+03 5.955983382e+03 5.955983382e+03 2.583149600e+05 2.583149600e+05 1.36 4.234533581e+04 4.234533581e+04 1.599947517e+05 1.599947517e+05 4.643318758e+03 4.643318758e+03 4.628941479e+03 4.628941479e+03 2.074937754e+05 2.074937754e+05 1.38 3.344699412e+04 3.344699412e+04 1.276700601e+05 1.276700601e+05 3.612076471e+03 3.612076471e+03 3.600965937e+03 3.600965937e+03 1.659090552e+05 1.659090552e+05 1.40 2.644753132e+04 2.644753132e+04 1.020067676e+05 1.020067676e+05 2.812114076e+03 2.812114076e+03 2.803640883e+03 2.803640883e+03 1.328390999e+05 1.328390999e+05 1.42 2.093412557e+04 2.093412557e+04 8.160065157e+04 8.160065157e+04 2.190961197e+03 2.190961197e+03 2.184548051e+03 2.184548051e+03 1.064944338e+05 1.064944338e+05 1.44 1.658432297e+04 1.658432297e+04 6.534761605e+04 6.534761605e+04 1.708109340e+03 1.708109340e+03 1.703333283e+03 1.703333283e+03 8.547444055e+04 8.547444055e+04 1.46 1.314820182e+04 1.314820182e+04 5.238353463e+04 5.238353463e+04 1.332364380e+03 1.332364380e+03 1.328906801e+03 1.328906801e+03 6.867891580e+04 6.867891580e+04 1.48 1.043121409e+04 1.043121409e+04 4.203024331e+04 4.203024331e+04 1.039750242e+03 1.039750242e+03 1.037327827e+03 1.037327827e+03 5.523924026e+04 5.523924026e+04 1.50 8.280661552e+03 8.280661552e+03 3.375255572e+04 3.375255572e+04 8.117329526e+02 8.117329526e+02 8.101066586e+02 8.101066586e+02 4.447062537e+04 4.447062537e+04 1.52 6.576816117e+03 6.576816117e+03 2.712738108e+04 2.712738108e+04 6.339585796e+02 6.339585796e+02 6.328853225e+02 6.328853225e+02 3.583247830e+04 3.583247830e+04 1.54 5.225917995e+03 5.225917995e+03 2.181930781e+04 2.181930781e+04 4.952878520e+02 4.952878520e+02 4.945656254e+02 4.945656254e+02 2.889513618e+04 2.889513618e+04 1.56 4.154145858e+03 4.154145858e+03 1.756171991e+04 1.756171991e+04 3.870591087e+02 3.870591087e+02 3.865627348e+02 3.865627348e+02 2.331797882e+04 2.331797882e+04 1.58 3.303095573e+03 3.303095573e+03 1.414299982e+04 1.414299982e+04 3.025323971e+02 3.025323971e+02 3.021934399e+02 3.021934399e+02 1.882938706e+04 1.882938706e+04 1.60 2.626736551e+03 2.626736551e+03 1.139542537e+04 1.139542537e+04 2.364863644e+02 2.364863644e+02 2.362594546e+02 2.362594546e+02 1.521309363e+04 1.521309363e+04 1.62 2.089024961e+03 2.089024961e+03 9.185554354e+03 9.185554354e+03 1.848571370e+02 1.848571370e+02 1.847057019e+02 1.847057019e+02 1.229713970e+04 1.229713970e+04 1.64 1.661346488e+03 1.661346488e+03 7.406905132e+03 7.406905132e+03 1.444800566e+02 1.444800566e+02 1.443797954e+02 1.443797954e+02 9.943944942e+03 9.943944942e+03 1.66 1.321045929e+03 1.321045929e+03 5.974536075e+03 5.974536075e+03 1.128925044e+02 1.128925044e+02 1.128256065e+02 1.128256065e+02 8.043556535e+03 8.043556535e+03 1.68 1.050204711e+03 1.050204711e+03 4.820255091e+03 4.820255091e+03 8.816113098e+01 8.816113098e+01 8.811601568e+01 8.811601568e+01 6.507877964e+03 6.507877964e+03 1.70 8.346163883e+02 8.346163883e+02 3.889543689e+03 3.889543689e+03 6.878592557e+01 6.878592557e+01 6.875586529e+01 6.875586529e+01 5.266312824e+03 5.266312824e+03 1.72 6.630028854e+02 6.630028854e+02 3.138668409e+03 3.138668409e+03 5.359925635e+01 5.359925635e+01 5.357935025e+01 5.357935025e+01 4.262079596e+03 4.262079596e+03 1.74 5.264040926e+02 5.264040926e+02 2.532449499e+03 2.532449499e+03 4.168254441e+01 4.168254441e+01 4.167078681e+01 4.167078681e+01 3.449411782e+03 3.449411782e+03 1.76 4.176890961e+02 4.176890961e+02 2.042909051e+03 2.042909051e+03 3.232515404e+01 3.232515404e+01 3.231990079e+01 3.231990079e+01 2.791483214e+03 2.791483214e+03 1.78 3.311641350e+02 3.311641350e+02 1.647562925e+03 1.647562925e+03 2.497183582e+01 2.497183582e+01 2.497107193e+01 2.497107193e+01 2.258604000e+03 2.258604000e+03 1.80 2.622969342e+02 2.622969342e+02 1.328276770e+03 1.328276770e+03 1.918752518e+01 1.918752518e+01 1.918882775e+01 1.918882775e+01 1.826947674e+03 1.826947674e+03 1.82 2.075015347e+02 2.075015347e+02 1.070405293e+03 1.070405293e+03 1.463138219e+01 1.463138219e+01 1.463281085e+01 1.463281085e+01 1.477234645e+03 1.477234645e+03 1.84 1.639182248e+02 1.639182248e+02 8.621045857e+02 8.621045857e+02 1.103692839e+01 1.103692839e+01 1.103728978e+01 1.103728978e+01 1.193913278e+03 1.193913278e+03 1.86 1.292649438e+02 1.292649438e+02 6.938626353e+02 6.938626353e+02 8.195595309e+00 8.195595309e+00 8.194210234e+00 8.194210234e+00 9.644121831e+02 9.644121831e+02 1.88 1.017194591e+02 1.017194591e+02 5.580010847e+02 5.580010847e+02 5.944170225e+00 5.944170225e+00 5.940583538e+00 5.940583538e+00 7.785445662e+02 7.785445662e+02 1.90 7.983410904e+01 7.983410904e+01 4.483125079e+02 4.483125079e+02 4.155086392e+00 4.155086392e+00 4.149135850e+00 4.149135850e+00 6.280356073e+02 6.280356073e+02 1.92 6.245370790e+01 6.245370790e+01 3.597921041e+02 3.597921041e+02 2.728692354e+00 2.728692354e+00 2.720535725e+00 2.720535725e+00 5.061594057e+02 5.061594057e+02 1.94 4.865155614e+01 4.865155614e+01 2.883885145e+02 2.883885145e+02 1.587131487e+00 1.587131487e+00 1.577103406e+00 1.577103406e+00 4.075085140e+02 4.075085140e+02 1.96 3.769405409e+01 3.769405409e+01 2.308160378e+02 2.308160378e+02 6.695436305e-01 6.695436305e-01 6.580816121e-01 6.580816121e-01 3.276945375e+02 3.276945375e+02 1.98 2.899479727e+01 2.899479727e+01 1.844025421e+02 1.844025421e+02 -7.165918766e-02 -7.165918766e-02 -8.402760645e-02 -8.402760645e-02 2.631497999e+02 2.631497999e+02 2.00 2.209253402e+01 2.209253402e+01 1.470099840e+02 1.470099840e+02 -6.732484440e-01 -6.732484440e-01 -6.861104525e-01 -6.861104525e-01 2.109846382e+02 2.109846382e+02 2.02 1.661953330e+01 1.661953330e+01 1.169082812e+02 1.169082812e+02 -1.163913750e+00 -1.163913750e+00 -1.176956899e+00 -1.176956899e+00 1.688513456e+02 1.688513456e+02 2.04 1.228230247e+01 1.228230247e+01 9.269523533e+01 9.269523533e+01 -1.566066432e+00 -1.566066432e+00 -1.579033917e+00 -1.579033917e+00 1.348407554e+02 1.348407554e+02 2.06 8.846804014e+00 8.846804014e+00 7.323390921e+01 7.323390921e+01 -1.897212262e+00 -1.897212262e+00 -1.909906267e+00 -1.909906267e+00 1.074054517e+02 1.074054517e+02 2.08 6.126558336e+00 6.126558336e+00 5.760530915e+01 5.760530915e+01 -2.170954247e+00 -2.170954247e+00 -2.183230471e+00 -2.183230471e+00 8.529321580e+01 8.529321580e+01 2.10 3.973161533e+00 3.973161533e+00 4.506518919e+01 4.506518919e+01 -2.397845829e+00 -2.397845829e+00 -2.409631767e+00 -2.409631767e+00 6.748762282e+01 6.748762282e+01 2.12 2.268713008e+00 2.268713008e+00 3.501374245e+01 3.501374245e+01 -2.586247492e+00 -2.586247492e+00 -2.597503812e+00 -2.597503812e+00 5.316352387e+01 5.316352387e+01 2.14 9.197255766e-01 9.197255766e-01 2.696578694e+01 2.696578694e+01 -2.742736770e+00 -2.742736770e+00 -2.753445324e+00 -2.753445324e+00 4.165141611e+01 4.165141611e+01 2.16 -1.479559173e-01 -1.479559173e-01 2.052903852e+01 2.052903852e+01 -2.872499935e+00 -2.872499935e+00 -2.882657781e+00 -2.882657781e+00 3.240675599e+01 3.240675599e+01 2.18 -9.931129436e-01 -9.931129436e-01 1.538659403e+01 1.538659403e+01 -2.979644518e+00 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