# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Stukowski-A-Sadigh-B-Erhart-P-Caro-A--Fe-Cr # implementation = 2009--Stukowski-A--Fe-Cr--LAMMPS--ipr1 # composition = CrFe # 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 5.404704578e+02 5.404704578e+02 nan nan 0.78 nan nan nan nan 4.806763863e+02 4.806763863e+02 nan nan 0.80 nan nan nan nan 4.282201779e+02 4.282201779e+02 nan nan 0.82 nan nan nan nan 3.821308450e+02 3.821308450e+02 nan nan 0.84 nan nan nan nan 3.415700844e+02 3.415700844e+02 nan nan 0.86 5.308304092e+02 5.308304092e+02 nan nan 3.058571690e+02 3.058571690e+02 nan nan 0.88 4.773963281e+02 4.773963281e+02 nan nan 2.743433547e+02 2.743433547e+02 nan nan 0.90 4.301226924e+02 4.301226924e+02 nan nan 2.464493334e+02 2.464493334e+02 nan nan 0.92 3.882043879e+02 3.882043879e+02 nan nan 2.216894824e+02 2.216894824e+02 nan nan 0.94 3.509316968e+02 3.509316968e+02 nan nan 1.996759741e+02 1.996759741e+02 nan nan 0.96 3.177271572e+02 3.177271572e+02 nan nan 1.801454343e+02 1.801454343e+02 nan nan 0.98 2.880914373e+02 2.880914373e+02 4.210697576e+02 4.210697576e+02 1.628651574e+02 1.628651574e+02 4.580646088e+02 4.580646088e+02 1.00 2.615711650e+02 2.615711650e+02 3.833086904e+02 3.833086904e+02 1.475714044e+02 1.475714044e+02 4.176994942e+02 4.176994942e+02 1.02 2.375759683e+02 2.375759683e+02 3.492145062e+02 3.492145062e+02 1.339386380e+02 1.339386380e+02 3.809925288e+02 3.809925288e+02 1.04 2.156620894e+02 2.156620894e+02 3.182560823e+02 3.182560823e+02 1.217018316e+02 1.217018316e+02 3.474701322e+02 3.474701322e+02 1.06 1.956182888e+02 1.956182888e+02 2.901182034e+02 2.901182034e+02 1.106744006e+02 1.106744006e+02 3.169018547e+02 3.169018547e+02 1.08 1.773271201e+02 1.773271201e+02 2.644925007e+02 2.644925007e+02 1.006789514e+02 1.006789514e+02 2.890642580e+02 2.890642580e+02 1.10 1.606994563e+02 1.606994563e+02 2.411830772e+02 2.411830772e+02 9.160740375e+01 9.160740375e+01 2.637534888e+02 2.637534888e+02 1.12 1.456082428e+02 1.456082428e+02 2.199943934e+02 2.199943934e+02 8.336308973e+01 8.336308973e+01 2.407694372e+02 2.407694372e+02 1.14 1.319336713e+02 1.319336713e+02 2.007325561e+02 2.007325561e+02 7.586201241e+01 7.586201241e+01 2.198661556e+02 2.198661556e+02 1.16 1.195493008e+02 1.195493008e+02 1.832043823e+02 1.832043823e+02 6.902918610e+01 6.902918610e+01 2.007895436e+02 2.007895436e+02 1.18 1.083169338e+02 1.083169338e+02 1.671992359e+02 1.671992359e+02 6.278050296e+01 6.278050296e+01 1.833679205e+02 1.833679205e+02 1.20 9.813591279e+01 9.813591279e+01 1.525212618e+02 1.525212618e+02 5.704142706e+01 5.704142706e+01 1.674232525e+02 1.674232525e+02 1.22 8.891547645e+01 8.891547645e+01 1.390174546e+02 1.390174546e+02 5.175586750e+01 5.175586750e+01 1.528174342e+02 1.528174342e+02 1.24 8.056640702e+01 8.056640702e+01 1.265716691e+02 1.265716691e+02 4.687605719e+01 4.687605719e+01 1.394277503e+02 1.394277503e+02 1.26 7.300379411e+01 7.300379411e+01 1.151029732e+02 1.151029732e+02 4.236178253e+01 4.236178253e+01 1.271522906e+02 1.271522906e+02 1.28 6.615455667e+01 6.615455667e+01 1.045640778e+02 1.045640778e+02 3.820984773e+01 3.820984773e+01 1.158821181e+02 1.158821181e+02 1.30 5.994760351e+01 5.994760351e+01 9.487446545e+01 9.487446545e+01 3.439903688e+01 3.439903688e+01 1.055182359e+02 1.055182359e+02 1.32 5.430528965e+01 5.430528965e+01 8.597157878e+01 8.597157878e+01 3.091109894e+01 3.091109894e+01 9.597422744e+01 9.597422744e+01 1.34 4.915463646e+01 4.915463646e+01 7.779912822e+01 7.779912822e+01 2.772606119e+01 2.772606119e+01 8.718859024e+01 8.718859024e+01 1.36 4.443378653e+01 4.443378653e+01 7.030756120e+01 7.030756120e+01 2.482536062e+01 2.482536062e+01 7.912343369e+01 7.912343369e+01 1.38 4.009940867e+01 4.009940867e+01 6.344521971e+01 6.344521971e+01 2.218476395e+01 2.218476395e+01 7.173371097e+01 7.173371097e+01 1.40 3.612838421e+01 3.612838421e+01 5.716387386e+01 5.716387386e+01 1.977860024e+01 1.977860024e+01 6.495550344e+01 6.495550344e+01 1.42 3.249060501e+01 3.249060501e+01 5.141940659e+01 5.141940659e+01 1.758261307e+01 1.758261307e+01 5.873806038e+01 5.873806038e+01 1.44 2.912912422e+01 2.912912422e+01 4.617447246e+01 4.617447246e+01 1.557700371e+01 1.557700371e+01 5.303367218e+01 5.303367218e+01 1.46 2.601608359e+01 2.601608359e+01 4.139455722e+01 4.139455722e+01 1.374650956e+01 1.374650956e+01 4.779951024e+01 4.779951024e+01 1.48 2.313393120e+01 2.313393120e+01 3.704379674e+01 3.704379674e+01 1.207750698e+01 1.207750698e+01 4.299641645e+01 4.299641645e+01 1.50 2.046769475e+01 2.046769475e+01 3.308756761e+01 3.308756761e+01 1.055656409e+01 1.055656409e+01 3.858731169e+01 3.858731169e+01 1.52 1.800859781e+01 1.800859781e+01 2.949347951e+01 2.949347951e+01 9.172919557e+00 9.172919557e+00 3.454239074e+01 3.454239074e+01 1.54 1.574939090e+01 1.574939090e+01 2.622876525e+01 2.622876525e+01 7.916827873e+00 7.916827873e+00 3.083202235e+01 3.083202235e+01 1.56 1.368378893e+01 1.368378893e+01 2.326280165e+01 2.326280165e+01 6.777584823e+00 6.777584823e+00 2.743191884e+01 2.743191884e+01 1.58 1.180351609e+01 1.180351609e+01 2.056545898e+01 2.056545898e+01 5.743495899e+00 5.743495899e+00 2.432103747e+01 2.432103747e+01 1.60 1.009425702e+01 1.009425702e+01 1.810667611e+01 1.810667611e+01 4.802549214e+00 4.802549214e+00 2.148125072e+01 2.148125072e+01 1.62 8.541419598e+00 8.541419598e+00 1.586357201e+01 1.586357201e+01 3.946855486e+00 3.946855486e+00 1.889659931e+01 1.889659931e+01 1.64 7.131405042e+00 7.131405042e+00 1.381811034e+01 1.381811034e+01 3.171526875e+00 3.171526875e+00 1.654984494e+01 1.654984494e+01 1.66 5.854170293e+00 5.854170293e+00 1.195369299e+01 1.195369299e+01 2.471901464e+00 2.471901464e+00 1.442089467e+01 1.442089467e+01 1.68 4.700894941e+00 4.700894941e+00 1.025538582e+01 1.025538582e+01 1.843082301e+00 1.843082301e+00 1.249192637e+01 1.249192637e+01 1.70 3.660538278e+00 3.660538278e+00 8.709702935e+00 8.709702935e+00 1.279793994e+00 1.279793994e+00 1.074742560e+01 1.074742560e+01 1.72 2.721785877e+00 2.721785877e+00 7.304240368e+00 7.304240368e+00 7.770468647e-01 7.770468647e-01 9.170871076e+00 9.170871076e+00 1.74 1.874647684e+00 1.874647684e+00 6.026908889e+00 6.026908889e+00 3.291676216e-01 3.291676216e-01 7.747702993e+00 7.747702993e+00 1.76 1.112355337e+00 1.112355337e+00 4.861092091e+00 4.861092091e+00 -9.891692232e-02 -9.891692232e-02 6.465181118e+00 6.465181118e+00 1.78 4.296805482e-01 4.296805482e-01 3.801010926e+00 3.801010926e+00 -4.724755337e-01 -4.724755337e-01 5.310782047e+00 5.310782047e+00 1.80 -1.784018083e-01 -1.784018083e-01 2.842008003e+00 2.842008003e+00 -7.926283554e-01 -7.926283554e-01 4.273073420e+00 4.273073420e+00 1.82 -7.174813986e-01 -7.174813986e-01 1.979349581e+00 1.979349581e+00 -1.065142616e+00 -1.065142616e+00 3.342701615e+00 3.342701615e+00 1.84 -1.193010843e+00 -1.193010843e+00 1.208486793e+00 1.208486793e+00 -1.295311289e+00 -1.295311289e+00 2.511010490e+00 2.511010490e+00 1.86 -1.609888073e+00 -1.609888073e+00 5.246114827e-01 5.246114827e-01 -1.488312989e+00 -1.488312989e+00 1.769769621e+00 1.769769621e+00 1.88 -1.971824800e+00 -1.971824800e+00 -7.733973905e-02 -7.733973905e-02 -1.649024187e+00 -1.649024187e+00 1.110897450e+00 1.110897450e+00 1.90 -2.282381780e+00 -2.282381780e+00 -6.009682575e-01 -6.009682575e-01 -1.780329435e+00 -1.780329435e+00 5.278360941e-01 5.278360941e-01 1.92 -2.544749464e+00 -2.544749464e+00 -1.049819843e+00 -1.049819843e+00 -1.884757695e+00 -1.884757695e+00 1.452977798e-02 1.452977798e-02 1.94 -2.763015472e+00 -2.763015472e+00 -1.428999068e+00 -1.428999068e+00 -1.964732762e+00 -1.964732762e+00 -4.362735235e-01 -4.362735235e-01 1.96 -2.970335656e+00 -2.970335656e+00 -1.745178479e+00 -1.745178479e+00 -2.022980856e+00 -2.022980856e+00 -8.343039778e-01 -8.343039778e-01 1.98 -3.134781972e+00 -3.134781972e+00 -2.006019572e+00 -2.006019572e+00 -2.062688311e+00 -2.062688311e+00 -1.182834935e+00 -1.182834935e+00 2.00 -3.256772625e+00 -3.256772625e+00 -2.219180403e+00 -2.219180403e+00 -2.087027161e+00 -2.087027161e+00 -1.484937236e+00 -1.484937236e+00 2.02 -3.344611082e+00 -3.344611082e+00 -2.398157866e+00 -2.398157866e+00 -2.102374359e+00 -2.102374359e+00 -1.750189465e+00 -1.750189465e+00 2.04 -3.405141116e+00 -3.405141116e+00 -2.553894395e+00 -2.553894395e+00 -2.114052566e+00 -2.114052566e+00 -1.986583967e+00 -1.986583967e+00 2.06 -3.440807507e+00 -3.440807507e+00 -2.689034595e+00 -2.689034595e+00 -2.122690188e+00 -2.122690188e+00 -2.194983378e+00 -2.194983378e+00 2.08 -3.454713875e+00 -3.454713875e+00 -2.813731913e+00 -2.813731913e+00 -2.128652240e+00 -2.128652240e+00 -2.376508049e+00 -2.376508049e+00 2.10 -3.449916218e+00 -3.449916218e+00 -2.945680502e+00 -2.945680502e+00 -2.132321236e+00 -2.132321236e+00 -2.532058676e+00 -2.532058676e+00 2.12 -3.429370763e+00 -3.429370763e+00 -3.059242860e+00 -3.059242860e+00 -2.134069496e+00 -2.134069496e+00 -2.684039154e+00 -2.684039154e+00 2.14 -3.396077384e+00 -3.396077384e+00 -3.157097431e+00 -3.157097431e+00 -2.134247722e+00 -2.134247722e+00 -2.820654767e+00 -2.820654767e+00 2.16 -3.353436535e+00 -3.353436535e+00 -3.241126809e+00 -3.241126809e+00 -2.133158768e+00 -2.133158768e+00 -2.932032501e+00 -2.932032501e+00 2.18 -3.303861509e+00 -3.303861509e+00 -3.313031568e+00 -3.313031568e+00 -2.131088059e+00 -2.131088059e+00 -3.021984886e+00 -3.021984886e+00 2.20 -3.249134793e+00 -3.249134793e+00 -3.374569625e+00 -3.374569625e+00 -2.128257147e+00 -2.128257147e+00 -3.094214492e+00 -3.094214492e+00 2.22 -3.191107878e+00 -3.191107878e+00 -3.427549155e+00 -3.427549155e+00 -2.124889230e+00 -2.124889230e+00 -3.152497199e+00 -3.152497199e+00 2.24 -3.132451084e+00 -3.132451084e+00 -3.474638947e+00 -3.474638947e+00 -2.121711558e+00 -2.121711558e+00 -3.201478641e+00 -3.201478641e+00 2.26 -3.075827642e+00 -3.075827642e+00 -3.518412938e+00 -3.518412938e+00 -2.119445491e+00 -2.119445491e+00 -3.245199687e+00 -3.245199687e+00 2.28 -3.023585457e+00 -3.023585457e+00 -3.560740203e+00 -3.560740203e+00 -2.118639156e+00 -2.118639156e+00 -3.286791937e+00 -3.286791937e+00 2.30 -2.977715723e+00 -2.977715723e+00 -3.603015557e+00 -3.603015557e+00 -2.119975851e+00 -2.119975851e+00 -3.328678262e+00 -3.328678262e+00 2.32 -2.939676965e+00 -2.939676965e+00 -3.646097712e+00 -3.646097712e+00 -2.123986524e+00 -2.123986524e+00 -3.372533011e+00 -3.372533011e+00 2.34 -2.909967772e+00 -2.909967772e+00 -3.689564237e+00 -3.689564237e+00 -2.130523812e+00 -2.130523812e+00 -3.418753922e+00 -3.418753922e+00 2.36 -2.888050274e+00 -2.888050274e+00 -3.732173541e+00 -3.732173541e+00 -2.138971847e+00 -2.138971847e+00 -3.466876326e+00 -3.466876326e+00 2.38 -2.872199735e+00 -2.872199735e+00 -3.772065239e+00 -3.772065239e+00 -2.148288440e+00 -2.148288440e+00 -3.515321622e+00 -3.515321622e+00 2.40 -2.860033152e+00 -2.860033152e+00 -3.806577974e+00 -3.806577974e+00 -2.156960291e+00 -2.156960291e+00 -3.561426402e+00 -3.561426402e+00 2.42 -2.849148205e+00 -2.849148205e+00 -3.832987420e+00 -3.832987420e+00 -2.163431324e+00 -2.163431324e+00 -3.602425083e+00 -3.602425083e+00 2.44 -2.839241891e+00 -2.839241891e+00 -3.851320002e+00 -3.851320002e+00 -2.167651003e+00 -2.167651003e+00 -3.638459151e+00 -3.638459151e+00 2.46 -2.830282345e+00 -2.830282345e+00 -3.861942534e+00 -3.861942534e+00 -2.169802358e+00 -2.169802358e+00 -3.670117196e+00 -3.670117196e+00 2.48 -2.821826890e+00 -2.821826890e+00 -3.864702481e+00 -3.864702481e+00 -2.169815576e+00 -2.169815576e+00 -3.697386907e+00 -3.697386907e+00 2.50 -2.813398751e+00 -2.813398751e+00 -3.859521563e+00 -3.859521563e+00 -2.167635576e+00 -2.167635576e+00 -3.720171346e+00 -3.720171346e+00 2.52 -2.804567672e+00 -2.804567672e+00 -3.846761109e+00 -3.846761109e+00 -2.163256135e+00 -2.163256135e+00 -3.738412763e+00 -3.738412763e+00 2.54 -2.795110673e+00 -2.795110673e+00 -3.827195977e+00 -3.827195977e+00 -2.156838922e+00 -2.156838922e+00 -3.752155728e+00 -3.752155728e+00 2.56 -2.784851434e+00 -2.784851434e+00 -3.801718803e+00 -3.801718803e+00 -2.148640394e+00 -2.148640394e+00 -3.761504950e+00 -3.761504950e+00 2.58 -2.773613358e+00 -2.773613358e+00 -3.771228189e+00 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