# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Terentyev-D-Bakaev-A-et-al--Fe-Cu-Ni-Mn # implementation = 2013--Bonny-G--Fe-Cu-Ni-Mn--LAMMPS--ipr1 # composition = CuMn # 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 2024-01-04 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 1.036495589e+03 1.036495589e+03 nan nan 0.78 nan nan nan nan 9.410115357e+02 9.410115357e+02 nan nan 0.80 nan nan nan nan 8.556495513e+02 8.556495513e+02 nan nan 0.82 nan nan nan nan 7.792352102e+02 7.792352102e+02 nan nan 0.84 nan nan nan nan 7.108732076e+02 7.108732076e+02 nan nan 0.86 1.099248576e+03 1.099248576e+03 nan nan 6.496702505e+02 6.496702505e+02 nan nan 0.88 1.009021494e+03 1.009021494e+03 nan nan 5.946740323e+02 5.946740323e+02 nan nan 0.90 9.276115757e+02 9.276115757e+02 nan nan 5.450674378e+02 5.450674378e+02 nan nan 0.92 8.538444114e+02 8.538444114e+02 nan nan 5.002741816e+02 5.002741816e+02 nan nan 0.94 7.869330613e+02 7.869330613e+02 nan nan 4.598170108e+02 4.598170108e+02 nan nan 0.96 7.261936394e+02 7.261936394e+02 nan nan 4.232926556e+02 4.232926556e+02 nan nan 0.98 6.709761674e+02 6.709761674e+02 9.372911994e+02 9.372911994e+02 3.903521371e+02 3.903521371e+02 1.014011768e+03 1.014011768e+03 1.00 6.206066793e+02 6.206066793e+02 8.681542003e+02 8.681542003e+02 3.606801157e+02 3.606801157e+02 9.384765445e+02 9.384765445e+02 1.02 5.744139386e+02 5.744139386e+02 8.051677118e+02 8.051677118e+02 3.339499094e+02 3.339499094e+02 8.694313760e+02 8.694313760e+02 1.04 5.318245321e+02 5.318245321e+02 7.476290142e+02 7.476290142e+02 3.097742440e+02 3.097742440e+02 8.062413596e+02 8.062413596e+02 1.06 4.924929701e+02 4.924929701e+02 6.948649998e+02 6.948649998e+02 2.877643854e+02 2.877643854e+02 7.482831136e+02 7.482831136e+02 1.08 4.561925958e+02 4.561925958e+02 6.463644171e+02 6.463644171e+02 2.676713034e+02 2.676713034e+02 6.949696987e+02 6.949696987e+02 1.10 4.226804347e+02 4.226804347e+02 6.017034123e+02 6.017034123e+02 2.493208150e+02 2.493208150e+02 6.458107573e+02 6.458107573e+02 1.12 3.917301835e+02 3.917301835e+02 5.604914649e+02 5.604914649e+02 2.325529077e+02 2.325529077e+02 6.003894335e+02 6.003894335e+02 1.14 3.631510856e+02 3.631510856e+02 5.223662418e+02 5.223662418e+02 2.171838275e+02 2.171838275e+02 5.583031771e+02 5.583031771e+02 1.16 3.367622210e+02 3.367622210e+02 4.869698513e+02 4.869698513e+02 2.030200257e+02 2.030200257e+02 5.192264261e+02 5.192264261e+02 1.18 3.123720223e+02 3.123720223e+02 4.539561706e+02 4.539561706e+02 1.898710121e+02 1.898710121e+02 4.828951341e+02 4.828951341e+02 1.20 2.897958555e+02 2.897958555e+02 4.229905294e+02 4.229905294e+02 1.775618185e+02 1.775618185e+02 4.490829563e+02 4.490829563e+02 1.22 2.688537058e+02 2.688537058e+02 3.938011972e+02 3.938011972e+02 1.659454194e+02 1.659454194e+02 4.175975971e+02 4.175975971e+02 1.24 2.494028733e+02 2.494028733e+02 3.662445584e+02 3.662445584e+02 1.549358380e+02 1.549358380e+02 3.882442788e+02 3.882442788e+02 1.26 2.313269765e+02 2.313269765e+02 3.402527664e+02 3.402527664e+02 1.445042343e+02 1.445042343e+02 3.608291556e+02 3.608291556e+02 1.28 2.145218146e+02 2.145218146e+02 3.157693387e+02 3.157693387e+02 1.346348399e+02 1.346348399e+02 3.351611863e+02 3.351611863e+02 1.30 1.988788247e+02 1.988788247e+02 2.927239568e+02 2.927239568e+02 1.253086183e+02 1.253086183e+02 3.110568563e+02 3.110568563e+02 1.32 1.842765907e+02 1.842765907e+02 2.710261458e+02 2.710261458e+02 1.164856454e+02 1.164856454e+02 2.883702391e+02 2.883702391e+02 1.34 1.706045732e+02 1.706045732e+02 2.505871026e+02 2.505871026e+02 1.081216374e+02 1.081216374e+02 2.670187020e+02 2.670187020e+02 1.36 1.577740120e+02 1.577740120e+02 2.313337756e+02 2.313337756e+02 1.001775791e+02 1.001775791e+02 2.469377382e+02 2.469377382e+02 1.38 1.457211410e+02 1.457211410e+02 2.132261428e+02 2.132261428e+02 9.263738537e+01 9.263738537e+01 2.280558913e+02 2.280558913e+02 1.40 1.343926704e+02 1.343926704e+02 1.962413292e+02 1.962413292e+02 8.550119698e+01 8.550119698e+01 2.103022268e+02 2.103022268e+02 1.42 1.237360716e+02 1.237360716e+02 1.803542708e+02 1.803542708e+02 7.876956234e+01 7.876956234e+01 1.936094737e+02 1.936094737e+02 1.44 1.137136510e+02 1.137136510e+02 1.655128242e+02 1.655128242e+02 7.243430940e+01 7.243430940e+01 1.779157832e+02 1.779157832e+02 1.46 1.043098022e+02 1.043098022e+02 1.516464830e+02 1.516464830e+02 6.647645825e+01 6.647645825e+01 1.631770835e+02 1.631770835e+02 1.48 9.550928634e+01 9.550928634e+01 1.386832070e+02 1.386832070e+02 6.087581572e+01 6.087581572e+01 1.493522219e+02 1.493522219e+02 1.50 8.729066120e+01 8.729066120e+01 1.265595831e+02 1.265595831e+02 5.561239985e+01 5.561239985e+01 1.364002448e+02 1.364002448e+02 1.52 7.961742844e+01 7.961742844e+01 1.152327748e+02 1.152327748e+02 5.066817529e+01 5.066817529e+01 1.242847602e+02 1.242847602e+02 1.54 7.244956153e+01 7.244956153e+01 1.046642180e+02 1.046642180e+02 4.602692165e+01 4.602692165e+01 1.129688060e+02 1.129688060e+02 1.56 6.574851227e+01 6.574851227e+01 9.482049366e+01 9.482049366e+01 4.167514716e+01 4.167514716e+01 1.024195724e+02 1.024195724e+02 1.58 5.948422661e+01 5.948422661e+01 8.567505633e+01 8.567505633e+01 3.760510358e+01 3.760510358e+01 9.261027129e+01 9.261027129e+01 1.60 5.364269133e+01 5.364269133e+01 7.719774637e+01 7.719774637e+01 3.380831252e+01 3.380831252e+01 8.351015569e+01 8.351015569e+01 1.62 4.821263590e+01 4.821263590e+01 6.935700438e+01 6.935700438e+01 3.027419134e+01 3.027419134e+01 7.508677254e+01 7.508677254e+01 1.64 4.318276928e+01 4.318276928e+01 6.212158315e+01 6.212158315e+01 2.699205112e+01 2.699205112e+01 6.730518482e+01 6.730518482e+01 1.66 3.853716036e+01 3.853716036e+01 5.545882050e+01 5.545882050e+01 2.395122376e+01 2.395122376e+01 6.012720335e+01 6.012720335e+01 1.68 3.425391237e+01 3.425391237e+01 4.933768967e+01 4.933768967e+01 2.114330115e+01 2.114330115e+01 5.351948528e+01 5.351948528e+01 1.70 3.031052263e+01 3.031052263e+01 4.372844791e+01 4.372844791e+01 1.856167190e+01 1.856167190e+01 4.745361735e+01 4.745361735e+01 1.72 2.668479005e+01 2.668479005e+01 3.859991725e+01 3.859991725e+01 1.619894804e+01 1.619894804e+01 4.190177036e+01 4.190177036e+01 1.74 2.335613212e+01 2.335613212e+01 3.391949503e+01 3.391949503e+01 1.404656568e+01 1.404656568e+01 3.683723957e+01 3.683723957e+01 1.76 2.030677966e+01 2.030677966e+01 2.965959509e+01 2.965959509e+01 1.209483538e+01 1.209483538e+01 3.223366146e+01 3.223366146e+01 1.78 1.752260934e+01 1.752260934e+01 2.579789139e+01 2.579789139e+01 1.033274111e+01 1.033274111e+01 2.806339694e+01 2.806339694e+01 1.80 1.499120230e+01 1.499120230e+01 2.231127387e+01 2.231127387e+01 8.747844582e+00 8.747844582e+00 2.429831483e+01 2.429831483e+01 1.82 1.270118284e+01 1.270118284e+01 1.917658935e+01 1.917658935e+01 7.327515349e+00 7.327515349e+00 2.091212907e+01 2.091212907e+01 1.84 1.064025059e+01 1.064025059e+01 1.636929942e+01 1.636929942e+01 6.059270119e+00 6.059270119e+00 1.787916488e+01 1.787916488e+01 1.86 8.794432481e+00 8.794432481e+00 1.386258774e+01 1.386258774e+01 4.930582251e+00 4.930582251e+00 1.517128039e+01 1.517128039e+01 1.88 7.149574713e+00 7.149574713e+00 1.162927810e+01 1.162927810e+01 3.928727380e+00 3.928727380e+00 1.276096144e+01 1.276096144e+01 1.90 5.690840535e+00 5.690840535e+00 9.642874668e+00 9.642874668e+00 3.041777341e+00 3.041777341e+00 1.062126148e+01 1.062126148e+01 1.92 4.401465323e+00 4.401465323e+00 7.879227281e+00 7.879227281e+00 2.259946684e+00 2.259946684e+00 8.725508783e+00 8.725508783e+00 1.94 3.266180505e+00 3.266180505e+00 6.317183170e+00 6.317183170e+00 1.573804749e+00 1.573804749e+00 7.048696362e+00 7.048696362e+00 1.96 2.270946602e+00 2.270946602e+00 4.937434923e+00 4.937434923e+00 9.740691913e-01 9.740691913e-01 5.569352921e+00 5.569352921e+00 1.98 1.401781048e+00 1.401781048e+00 3.721027695e+00 3.721027695e+00 4.515973585e-01 4.515973585e-01 4.267152009e+00 4.267152009e+00 2.00 6.446941850e-01 6.446941850e-01 2.649208003e+00 2.649208003e+00 -2.740625945e-03 -2.740625945e-03 3.121311963e+00 3.121311963e+00 2.02 -1.302646238e-02 -1.302646238e-02 1.703895544e+00 1.703895544e+00 -3.982026096e-01 -3.982026096e-01 2.112768781e+00 2.112768781e+00 2.04 -5.789314487e-01 -5.789314487e-01 8.727370934e-01 8.727370934e-01 -7.411763738e-01 -7.411763738e-01 1.230082348e+00 1.230082348e+00 2.06 -1.059795952e+00 -1.059795952e+00 1.463722611e-01 1.463722611e-01 -1.036352647e+00 -1.036352647e+00 4.643382531e-01 4.643382531e-01 2.08 -1.463139358e+00 -1.463139358e+00 -4.833443852e-01 -4.833443852e-01 -1.287740967e+00 -1.287740967e+00 -1.931977130e-01 -1.931977130e-01 2.10 -1.796496701e+00 -1.796496701e+00 -1.024523755e+00 -1.024523755e+00 -1.499307438e+00 -1.499307438e+00 -7.511502776e-01 -7.511502776e-01 2.12 -2.067347357e+00 -2.067347357e+00 -1.484999443e+00 -1.484999443e+00 -1.674856185e+00 -1.674856185e+00 -1.217637867e+00 -1.217637867e+00 2.14 -2.283185485e+00 -2.283185485e+00 -1.871231493e+00 -1.871231493e+00 -1.816965085e+00 -1.816965085e+00 -1.600951691e+00 -1.600951691e+00 2.16 -2.451601270e+00 -2.451601270e+00 -2.188955939e+00 -2.188955939e+00 -1.927577244e+00 -1.927577244e+00 -1.911260456e+00 -1.911260456e+00 2.18 -2.580143085e+00 -2.580143085e+00 -2.443828550e+00 -2.443828550e+00 -2.008615905e+00 -2.008615905e+00 -2.159186445e+00 -2.159186445e+00 2.20 -2.674994141e+00 -2.674994141e+00 -2.641221036e+00 -2.641221036e+00 -2.061985315e+00 -2.061985315e+00 -2.355258182e+00 -2.355258182e+00 2.22 -2.741539924e+00 -2.741539924e+00 -2.786890494e+00 -2.786890494e+00 -2.089796666e+00 -2.089796666e+00 -2.509128319e+00 -2.509128319e+00 2.24 -2.785093834e+00 -2.785093834e+00 -2.888012862e+00 -2.888012862e+00 -2.095111607e+00 -2.095111607e+00 -2.629895590e+00 -2.629895590e+00 2.26 -2.810810149e+00 -2.810810149e+00 -2.954113175e+00 -2.954113175e+00 -2.083321964e+00 -2.083321964e+00 -2.725668994e+00 -2.725668994e+00 2.28 -2.823300799e+00 -2.823300799e+00 -2.995300651e+00 -2.995300651e+00 -2.060423240e+00 -2.060423240e+00 -2.803179645e+00 -2.803179645e+00 2.30 -2.826949062e+00 -2.826949062e+00 -3.021717610e+00 -3.021717610e+00 -2.032464207e+00 -2.032464207e+00 -2.868911420e+00 -2.868911420e+00 2.32 -2.825607290e+00 -2.825607290e+00 -3.042385959e+00 -3.042385959e+00 -2.004966343e+00 -2.004966343e+00 -2.928215818e+00 -2.928215818e+00 2.34 -2.820576222e+00 -2.820576222e+00 -3.061543583e+00 -3.061543583e+00 -1.981079031e+00 -1.981079031e+00 -2.981676275e+00 -2.981676275e+00 2.36 -2.812185292e+00 -2.812185292e+00 -3.080704844e+00 -3.080704844e+00 -1.962019572e+00 -1.962019572e+00 -3.028454668e+00 -3.028454668e+00 2.38 -2.800723335e+00 -2.800723335e+00 -3.099130713e+00 -3.099130713e+00 -1.946801314e+00 -1.946801314e+00 -3.068065768e+00 -3.068065768e+00 2.40 -2.786473547e+00 -2.786473547e+00 -3.115794624e+00 -3.115794624e+00 -1.934183025e+00 -1.934183025e+00 -3.100496666e+00 -3.100496666e+00 2.42 -2.769717292e+00 -2.769717292e+00 -3.129620376e+00 -3.129620376e+00 -1.922904320e+00 -1.922904320e+00 -3.126028521e+00 -3.126028521e+00 2.44 -2.750740855e+00 -2.750740855e+00 -3.139491229e+00 -3.139491229e+00 -1.911690956e+00 -1.911690956e+00 -3.144909707e+00 -3.144909707e+00 2.46 -2.729456849e+00 -2.729456849e+00 -3.144286840e+00 -3.144286840e+00 -1.899288738e+00 -1.899288738e+00 -3.157243772e+00 -3.157243772e+00 2.48 -2.705180189e+00 -2.705180189e+00 -3.143530140e+00 -3.143530140e+00 -1.885118835e+00 -1.885118835e+00 -3.163095770e+00 -3.163095770e+00 2.50 -2.677202434e+00 -2.677202434e+00 -3.137355233e+00 -3.137355233e+00 -1.869236014e+00 -1.869236014e+00 -3.162871982e+00 -3.162871982e+00 2.52 -2.644867744e+00 -2.644867744e+00 -3.126083951e+00 -3.126083951e+00 -1.851710804e+00 -1.851710804e+00 -3.157342237e+00 -3.157342237e+00 2.54 -2.607555800e+00 -2.607555800e+00 -3.110196664e+00 -3.110196664e+00 -1.832606028e+00 -1.832606028e+00 -3.147261492e+00 -3.147261492e+00 2.56 -2.564665445e+00 -2.564665445e+00 -3.090152761e+00 -3.090152761e+00 -1.811978417e+00 -1.811978417e+00 -3.133268039e+00 -3.133268039e+00 2.58 -2.515818548e+00 -2.515818548e+00 -3.066391063e+00 -3.066391063e+00 -1.789880439e+00 -1.789880439e+00 -3.115894537e+00 -3.115894537e+00 2.60 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