# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al-Mn # implementation = 2025--Sharifi-H--Fe-Al-Mn--LAMMPS--ipr1 # composition = AlMn # 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 2025-07-01 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 8.579354555e+02 8.579354555e+02 nan nan 0.80 nan nan nan nan 7.892984142e+02 7.892984142e+02 nan nan 0.82 nan nan nan nan 7.260534539e+02 7.260534539e+02 nan nan 0.84 nan nan nan nan 6.677814855e+02 6.677814855e+02 nan nan 0.86 nan nan nan nan 6.140960089e+02 6.140960089e+02 nan nan 0.88 nan nan nan nan 5.646405286e+02 5.646405286e+02 nan nan 0.90 9.129396337e+02 9.129396337e+02 nan nan 5.190860187e+02 5.190860187e+02 nan nan 0.92 8.371065127e+02 8.371065127e+02 nan nan 4.769620468e+02 4.769620468e+02 nan nan 0.94 7.659638328e+02 7.659638328e+02 nan nan 4.371494920e+02 4.371494920e+02 nan nan 0.96 6.994760749e+02 6.994760749e+02 nan nan 3.997059700e+02 3.997059700e+02 nan nan 0.98 6.376977757e+02 6.376977757e+02 1.037006615e+03 1.037006615e+03 3.647408341e+02 3.647408341e+02 nan nan 1.00 5.805301621e+02 5.805301621e+02 9.465818373e+02 9.465818373e+02 3.322537861e+02 3.322537861e+02 1.036953341e+03 1.036953341e+03 1.02 5.277866642e+02 5.277866642e+02 8.631079961e+02 8.631079961e+02 3.021793214e+02 3.021793214e+02 9.498822597e+02 9.498822597e+02 1.04 4.792349405e+02 4.792349405e+02 7.862018292e+02 7.862018292e+02 2.744154371e+02 2.744154371e+02 8.694251864e+02 8.694251864e+02 1.06 4.346229727e+02 4.346229727e+02 7.154581441e+02 7.154581441e+02 2.488416490e+02 2.488416490e+02 7.951908046e+02 7.951908046e+02 1.08 3.936922645e+02 3.936922645e+02 6.504706165e+02 6.504706165e+02 2.253299700e+02 2.253299700e+02 7.267827867e+02 7.267827867e+02 1.10 3.569437962e+02 3.569437962e+02 5.908435745e+02 5.908435745e+02 2.037513552e+02 2.037513552e+02 6.638119589e+02 6.638119589e+02 1.12 3.241071046e+02 3.241071046e+02 5.361981263e+02 5.361981263e+02 1.839792883e+02 1.839792883e+02 6.059047100e+02 6.059047100e+02 1.14 2.940812066e+02 2.940812066e+02 4.861748749e+02 4.861748749e+02 1.658916269e+02 1.658916269e+02 5.527868085e+02 5.527868085e+02 1.16 2.663235339e+02 2.663235339e+02 4.404346728e+02 4.404346728e+02 1.493714352e+02 1.493714352e+02 5.041966421e+02 5.041966421e+02 1.18 2.405872413e+02 2.405872413e+02 3.986583269e+02 3.986583269e+02 1.343072564e+02 1.343072564e+02 4.596632887e+02 4.596632887e+02 1.20 2.167644938e+02 2.167644938e+02 3.605458127e+02 3.605458127e+02 1.205931078e+02 1.205931078e+02 4.188181723e+02 4.188181723e+02 1.22 1.947997652e+02 1.947997652e+02 3.258153184e+02 3.258153184e+02 1.081283589e+02 1.081283589e+02 3.813628745e+02 3.813628745e+02 1.24 1.746456117e+02 1.746456117e+02 2.942022880e+02 2.942022880e+02 9.681757944e+01 9.681757944e+01 3.470413562e+02 3.470413562e+02 1.26 1.562432408e+02 1.562432408e+02 2.654585412e+02 2.654585412e+02 8.657039788e+01 8.657039788e+01 3.156236747e+02 3.156236747e+02 1.28 1.395167751e+02 1.395167751e+02 2.393514928e+02 2.393514928e+02 7.730138520e+01 7.730138520e+01 2.868969248e+02 2.868969248e+02 1.30 1.243744423e+02 1.243744423e+02 2.156634669e+02 2.156634669e+02 6.892995853e+01 6.892995853e+01 2.606605727e+02 2.606605727e+02 1.32 1.107127205e+02 1.107127205e+02 1.941903609e+02 1.941903609e+02 6.138030106e+01 6.138030106e+01 2.367243483e+02 2.367243483e+02 1.34 9.842123581e+01 9.842123581e+01 1.752517094e+02 1.752517094e+02 5.458128718e+01 5.458128718e+01 2.149075288e+02 2.149075288e+02 1.36 8.738729498e+01 8.738729498e+01 1.590842420e+02 1.590842420e+02 4.846640324e+01 4.846640324e+01 1.950388966e+02 1.950388966e+02 1.38 7.749957758e+01 7.749957758e+01 1.447393798e+02 1.447393798e+02 4.297365639e+01 4.297365639e+01 1.769569496e+02 1.769569496e+02 1.40 6.865087093e+01 6.865087093e+01 1.316539614e+02 1.316539614e+02 3.804546604e+01 3.804546604e+01 1.605101280e+02 1.605101280e+02 1.42 6.073991490e+01 6.073991490e+01 1.195283329e+02 1.195283329e+02 3.362853543e+01 3.362853543e+01 1.455569440e+02 1.455569440e+02 1.44 5.367250201e+01 5.367250201e+01 1.082165171e+02 1.082165171e+02 2.967370410e+01 2.967370410e+01 1.319659680e+02 1.319659680e+02 1.46 4.736200014e+01 4.736200014e+01 9.765597759e+01 9.765597759e+01 2.613578082e+01 2.613578082e+01 1.196156664e+02 1.196156664e+02 1.48 4.172945300e+01 4.172945300e+01 8.782424638e+01 8.782424638e+01 2.297336108e+01 2.297336108e+01 1.084467798e+02 1.084467798e+02 1.50 3.670339048e+01 3.670339048e+01 7.871342219e+01 7.871342219e+01 2.014863259e+01 2.014863259e+01 9.887628762e+01 9.887628762e+01 1.52 3.221945438e+01 3.221945438e+01 7.031626145e+01 7.031626145e+01 1.762716920e+01 1.762716920e+01 9.054155482e+01 9.054155482e+01 1.54 2.821991432e+01 2.821991432e+01 6.261955694e+01 6.261955694e+01 1.537771780e+01 1.537771780e+01 8.303955301e+01 8.303955301e+01 1.56 2.465307675e+01 2.465307675e+01 5.560189772e+01 5.560189772e+01 1.337198246e+01 1.337198246e+01 7.613086502e+01 7.613086502e+01 1.58 2.147264772e+01 2.147264772e+01 4.923389045e+01 4.923389045e+01 1.158440881e+01 1.158440881e+01 6.968105425e+01 6.968105425e+01 1.60 1.863720953e+01 1.863720953e+01 4.347960868e+01 4.347960868e+01 9.991971469e+00 9.991971469e+00 6.362027625e+01 6.362027625e+01 1.62 1.610975038e+01 1.610975038e+01 3.829851057e+01 3.829851057e+01 8.573967215e+00 8.573967215e+00 5.791623962e+01 5.791623962e+01 1.64 1.385722967e+01 1.385722967e+01 3.364738071e+01 3.364738071e+01 7.311815867e+00 7.311815867e+00 5.255658472e+01 5.255658472e+01 1.66 1.185017891e+01 1.185017891e+01 2.948205996e+01 2.948205996e+01 6.188870315e+00 6.188870315e+00 4.753783081e+01 4.753783081e+01 1.68 1.006233563e+01 1.006233563e+01 2.575885963e+01 2.575885963e+01 5.190237170e+00 5.190237170e+00 4.285879762e+01 4.285879762e+01 1.70 8.470308592e+00 8.470308592e+00 2.243563499e+01 2.243563499e+01 4.302608587e+00 4.302608587e+00 3.851700387e+01 3.851700387e+01 1.72 7.053272769e+00 7.053272769e+00 1.947253922e+01 1.947253922e+01 3.514105776e+00 3.514105776e+00 3.450698892e+01 3.450698892e+01 1.74 5.792692799e+00 5.792692799e+00 1.683250151e+01 1.683250151e+01 2.814134483e+00 2.814134483e+00 3.081982485e+01 3.081982485e+01 1.76 4.672072886e+00 4.672072886e+00 1.448148266e+01 1.448148266e+01 2.193253382e+00 2.193253382e+00 2.744332032e+01 2.744332032e+01 1.78 3.676731648e+00 3.676731648e+00 1.238858316e+01 1.238858316e+01 1.643061570e+00 1.643061570e+00 2.436260489e+01 2.436260489e+01 1.80 2.793600035e+00 2.793600035e+00 1.052597449e+01 1.052597449e+01 1.156076149e+00 1.156076149e+00 2.156080944e+01 2.156080944e+01 1.82 2.011040481e+00 2.011040481e+00 8.868738317e+00 8.868738317e+00 7.256289102e-01 7.256289102e-01 1.901976022e+01 1.901976022e+01 1.84 1.318681540e+00 1.318681540e+00 7.394674055e+00 7.394674055e+00 3.457760200e-01 3.457760200e-01 1.672063010e+01 1.672063010e+01 1.86 7.072280323e-01 7.072280323e-01 6.084019360e+00 6.084019360e+00 1.118790645e-02 1.118790645e-02 1.464443446e+01 1.464443446e+01 1.88 1.682995051e-01 1.682995051e-01 4.919172935e+00 4.919172935e+00 -2.829444897e-01 -2.829444897e-01 1.277243847e+01 1.277243847e+01 1.90 -3.056619101e-01 -3.056619101e-01 3.884464773e+00 3.884464773e+00 -5.409593279e-01 -5.409593279e-01 1.108652428e+01 1.108652428e+01 1.92 -7.214694419e-01 -7.214694419e-01 2.965903832e+00 2.965903832e+00 -7.667658096e-01 -7.667658096e-01 9.569459839e+00 9.569459839e+00 1.94 -1.085262360e+00 -1.085262360e+00 2.150988748e+00 2.150988748e+00 -9.638827850e-01 -9.638827850e-01 8.205077262e+00 8.205077262e+00 1.96 -1.402570076e+00 -1.402570076e+00 1.428551498e+00 1.428551498e+00 -1.135474242e+00 -1.135474242e+00 6.978376861e+00 6.978376861e+00 1.98 -1.678370268e+00 -1.678370268e+00 7.886147261e-01 7.886147261e-01 -1.284381877e+00 -1.284381877e+00 5.875574412e+00 5.875574412e+00 2.00 -1.917141593e+00 -1.917141593e+00 2.222655386e-01 2.222655386e-01 -1.413154950e+00 -1.413154950e+00 4.884101679e+00 4.884101679e+00 2.02 -2.122911492e+00 -2.122911492e+00 -2.784563318e-01 -2.784563318e-01 -1.524077613e+00 -1.524077613e+00 3.992571855e+00 3.992571855e+00 2.04 -2.299299524e+00 -2.299299524e+00 -7.206560446e-01 -7.206560446e-01 -1.619192548e+00 -1.619192548e+00 3.190727815e+00 3.190727815e+00 2.06 -2.449556674e+00 -2.449556674e+00 -1.110654583e+00 -1.110654583e+00 -1.700314323e+00 -1.700314323e+00 2.469392219e+00 2.469392219e+00 2.08 -2.576600980e+00 -2.576600980e+00 -1.454085246e+00 -1.454085246e+00 -1.769058179e+00 -1.769058179e+00 1.820374416e+00 1.820374416e+00 2.10 -2.683049830e+00 -2.683049830e+00 -1.755978088e+00 -1.755978088e+00 -1.826865112e+00 -1.826865112e+00 1.236374814e+00 1.236374814e+00 2.12 -2.771249237e+00 -2.771249237e+00 -2.020823733e+00 -2.020823733e+00 -1.875018684e+00 -1.875018684e+00 7.108822286e-01 7.108822286e-01 2.14 -2.843300374e+00 -2.843300374e+00 -2.252630446e+00 -2.252630446e+00 -1.914660281e+00 -1.914660281e+00 2.380781247e-01 2.380781247e-01 2.16 -2.901083604e+00 -2.901083604e+00 -2.454980419e+00 -2.454980419e+00 -1.946803117e+00 -1.946803117e+00 -1.872338013e-01 -1.872338013e-01 2.18 -2.946280265e+00 -2.946280265e+00 -2.631087085e+00 -2.631087085e+00 -1.972343815e+00 -1.972343815e+00 -5.696914040e-01 -5.696914040e-01 2.20 -2.980392389e+00 -2.980392389e+00 -2.783816423e+00 -2.783816423e+00 -1.992075276e+00 -1.992075276e+00 -9.134349109e-01 -9.134349109e-01 2.22 -3.004760556e+00 -3.004760556e+00 -2.915719728e+00 -2.915719728e+00 -2.006696061e+00 -2.006696061e+00 -1.222160975e+00 -1.222160975e+00 2.24 -3.020580069e+00 -3.020580069e+00 -3.029067964e+00 -3.029067964e+00 -2.016819820e+00 -2.016819820e+00 -1.499171287e+00 -1.499171287e+00 2.26 -3.028915575e+00 -3.028915575e+00 -3.125882397e+00 -3.125882397e+00 -2.022983788e+00 -2.022983788e+00 -1.747416989e+00 -1.747416989e+00 2.28 -3.030713896e+00 -3.030713896e+00 -3.207961414e+00 -3.207961414e+00 -2.025656170e+00 -2.025656170e+00 -1.969538616e+00 -1.969538616e+00 2.30 -3.026742660e+00 -3.026742660e+00 -3.276807121e+00 -3.276807121e+00 -2.025194202e+00 -2.025194202e+00 -2.167804985e+00 -2.167804985e+00 2.32 -3.017535788e+00 -3.017535788e+00 -3.333560017e+00 -3.333560017e+00 -2.021806950e+00 -2.021806950e+00 -2.344059121e+00 -2.344059121e+00 2.34 -3.003567688e+00 -3.003567688e+00 -3.379237611e+00 -3.379237611e+00 -2.015670723e+00 -2.015670723e+00 -2.499966959e+00 -2.499966959e+00 2.36 -2.985279564e+00 -2.985279564e+00 -3.414775052e+00 -3.414775052e+00 -2.006946102e+00 -2.006946102e+00 -2.637066720e+00 -2.637066720e+00 2.38 -2.963081599e+00 -2.963081599e+00 -3.441032833e+00 -3.441032833e+00 -1.995779057e+00 -1.995779057e+00 -2.756783991e+00 -2.756783991e+00 2.40 -2.937354992e+00 -2.937354992e+00 -3.458803685e+00 -3.458803685e+00 -1.982302192e+00 -1.982302192e+00 -2.860446601e+00 -2.860446601e+00 2.42 -2.908453850e+00 -2.908453850e+00 -3.468818706e+00 -3.468818706e+00 -1.966636107e+00 -1.966636107e+00 -2.949301748e+00 -2.949301748e+00 2.44 -2.876706960e+00 -2.876706960e+00 -3.471752860e+00 -3.471752860e+00 -1.948890911e+00 -1.948890911e+00 -3.024515827e+00 -3.024515827e+00 2.46 -2.842419455e+00 -2.842419455e+00 -3.468229905e+00 -3.468229905e+00 -1.929167875e+00 -1.929167875e+00 -3.087178947e+00 -3.087178947e+00 2.48 -2.805874354e+00 -2.805874354e+00 -3.458826789e+00 -3.458826789e+00 -1.907561211e+00 -1.907561211e+00 -3.138311247e+00 -3.138311247e+00 2.50 -2.767334018e+00 -2.767334018e+00 -3.444084452e+00 -3.444084452e+00 -1.884159954e+00 -1.884159954e+00 -3.178867968e+00 -3.178867968e+00 2.52 -2.727041506e+00 -2.727041506e+00 -3.424529796e+00 -3.424529796e+00 -1.859049902e+00 -1.859049902e+00 -3.209743534e+00 -3.209743534e+00 2.54 -2.685221841e+00 -2.685221841e+00 -3.400654417e+00 -3.400654417e+00 -1.832315538e+00 -1.832315538e+00 -3.231774861e+00 -3.231774861e+00 2.56 -2.642083196e+00 -2.642083196e+00 -3.372910516e+00 -3.372910516e+00 -1.804041873e+00 -1.804041873e+00 -3.245744142e+00 -3.245744142e+00 2.58 -2.597818009e+00 -2.597818009e+00 -3.341714156e+00 -3.341714156e+00 -1.774316126e+00 -1.774316126e+00 -3.252381266e+00 -3.252381266e+00 2.60 -2.552604017e+00 -2.552604017e+00 -3.307448168e+00 -3.307448168e+00 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