# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = NiTi # 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 2024-03-01 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 nan nan nan nan 0.80 nan nan nan nan 8.537605058e+01 8.537605058e+01 nan nan 0.82 nan nan nan nan 7.814892000e+01 7.814892000e+01 nan nan 0.84 nan nan nan nan 7.114413059e+01 7.114413059e+01 nan nan 0.86 nan nan nan nan 6.418072790e+01 6.418072790e+01 nan nan 0.88 nan nan nan nan 5.775966880e+01 5.775966880e+01 nan nan 0.90 9.114104652e+01 9.114104652e+01 nan nan 5.191875033e+01 5.191875033e+01 nan nan 0.92 8.099190851e+01 8.099190851e+01 nan nan 4.657758565e+01 4.657758565e+01 nan nan 0.94 7.192668750e+01 7.192668750e+01 nan nan 4.209209816e+01 4.209209816e+01 nan nan 0.96 6.380529350e+01 6.380529350e+01 nan nan 3.849348391e+01 3.849348391e+01 nan nan 0.98 5.672082976e+01 5.672082976e+01 nan nan 3.555443440e+01 3.555443440e+01 nan nan 1.00 5.065925025e+01 5.065925025e+01 nan nan 3.332598972e+01 3.332598972e+01 nan nan 1.02 4.524367264e+01 4.524367264e+01 7.202118065e+01 7.202118065e+01 3.175019706e+01 3.175019706e+01 8.075091190e+01 8.075091190e+01 1.04 3.987327348e+01 3.987327348e+01 6.471645685e+01 6.471645685e+01 3.037966536e+01 3.037966536e+01 7.431396381e+01 7.431396381e+01 1.06 3.475239452e+01 3.475239452e+01 5.785669976e+01 5.785669976e+01 2.896467834e+01 2.896467834e+01 6.838899842e+01 6.838899842e+01 1.08 3.045327687e+01 3.045327687e+01 5.145663932e+01 5.145663932e+01 2.748669095e+01 2.748669095e+01 6.264556073e+01 6.264556073e+01 1.10 2.715125584e+01 2.715125584e+01 4.555306563e+01 4.555306563e+01 2.585644452e+01 2.585644452e+01 5.671361408e+01 5.671361408e+01 1.12 2.476538047e+01 2.476538047e+01 4.030641021e+01 4.030641021e+01 2.410473983e+01 2.410473983e+01 5.050498747e+01 5.050498747e+01 1.14 2.324867186e+01 2.324867186e+01 3.602816956e+01 3.602816956e+01 2.233855749e+01 2.233855749e+01 4.417383914e+01 4.417383914e+01 1.16 2.260537307e+01 2.260537307e+01 3.275941370e+01 3.275941370e+01 2.050461394e+01 2.050461394e+01 3.796997910e+01 3.796997910e+01 1.18 2.240998642e+01 2.240998642e+01 3.019262240e+01 3.019262240e+01 1.852737577e+01 1.852737577e+01 3.214696196e+01 3.214696196e+01 1.20 2.218551169e+01 2.218551169e+01 2.807850612e+01 2.807850612e+01 1.649856301e+01 1.649856301e+01 2.680110463e+01 2.680110463e+01 1.22 2.182179253e+01 2.182179253e+01 2.615279168e+01 2.615279168e+01 1.443120669e+01 1.443120669e+01 2.186889072e+01 2.186889072e+01 1.24 2.134606358e+01 2.134606358e+01 2.414328581e+01 2.414328581e+01 1.228677600e+01 1.228677600e+01 1.727441815e+01 1.727441815e+01 1.26 2.064028676e+01 2.064028676e+01 2.206265329e+01 2.206265329e+01 1.018777155e+01 1.018777155e+01 1.312667862e+01 1.312667862e+01 1.28 1.961785335e+01 1.961785335e+01 2.018523306e+01 2.018523306e+01 8.345224873e+00 8.345224873e+00 9.489430682e+00 9.489430682e+00 1.30 1.824116090e+01 1.824116090e+01 1.852376537e+01 1.852376537e+01 6.728212096e+00 6.728212096e+00 6.341439520e+00 6.341439520e+00 1.32 1.639444276e+01 1.639444276e+01 1.678332432e+01 1.678332432e+01 5.103522274e+00 5.103522274e+00 3.694578923e+00 3.694578923e+00 1.34 1.396423247e+01 1.396423247e+01 1.476787230e+01 1.476787230e+01 3.343197787e+00 3.343197787e+00 1.585157831e+00 1.585157831e+00 1.36 1.107985545e+01 1.107985545e+01 1.250468204e+01 1.250468204e+01 1.497266803e+00 1.497266803e+00 1.072913602e-02 1.072913602e-02 1.38 8.032467183e+00 8.032467183e+00 1.009024066e+01 1.009024066e+01 -3.623636543e-01 -3.623636543e-01 -1.059168125e+00 -1.059168125e+00 1.40 5.018891724e+00 5.018891724e+00 7.577937242e+00 7.577937242e+00 -2.221340858e+00 -2.221340858e+00 -1.692546609e+00 -1.692546609e+00 1.42 2.143237864e+00 2.143237864e+00 4.964750754e+00 4.964750754e+00 -4.101047920e+00 -4.101047920e+00 -2.030913792e+00 -2.030913792e+00 1.44 -4.923886262e-01 -4.923886262e-01 2.207740881e+00 2.207740881e+00 -6.012792846e+00 -6.012792846e+00 -2.247169179e+00 -2.247169179e+00 1.46 -2.771103686e+00 -2.771103686e+00 -6.735795413e-01 -6.735795413e-01 -7.894202262e+00 -7.894202262e+00 -2.499375516e+00 -2.499375516e+00 1.48 -4.652720937e+00 -4.652720937e+00 -3.551301535e+00 -3.551301535e+00 -9.617805913e+00 -9.617805913e+00 -2.881831650e+00 -2.881831650e+00 1.50 -6.231171668e+00 -6.231171668e+00 -6.264142259e+00 -6.264142259e+00 -1.105507147e+01 -1.105507147e+01 -3.379456710e+00 -3.379456710e+00 1.52 -7.643341924e+00 -7.643341924e+00 -8.702399649e+00 -8.702399649e+00 -1.214158983e+01 -1.214158983e+01 -3.901198802e+00 -3.901198802e+00 1.54 -8.954142866e+00 -8.954142866e+00 -1.083849542e+01 -1.083849542e+01 -1.291020631e+01 -1.291020631e+01 -4.373369026e+00 -4.373369026e+00 1.56 -1.013472432e+01 -1.013472432e+01 -1.267186069e+01 -1.267186069e+01 -1.343443764e+01 -1.343443764e+01 -4.782824961e+00 -4.782824961e+00 1.58 -1.114488471e+01 -1.114488471e+01 -1.420940021e+01 -1.420940021e+01 -1.377497883e+01 -1.377497883e+01 -5.169917948e+00 -5.169917948e+00 1.60 -1.200110256e+01 -1.200110256e+01 -1.549223833e+01 -1.549223833e+01 -1.386847395e+01 -1.386847395e+01 -5.568315863e+00 -5.568315863e+00 1.62 -1.275058902e+01 -1.275058902e+01 -1.655091780e+01 -1.655091780e+01 -1.362747220e+01 -1.362747220e+01 -5.981330784e+00 -5.981330784e+00 1.64 -1.344232393e+01 -1.344232393e+01 -1.732769120e+01 -1.732769120e+01 -1.306568156e+01 -1.306568156e+01 -6.396654688e+00 -6.396654688e+00 1.66 -1.408114937e+01 -1.408114937e+01 -1.770639361e+01 -1.770639361e+01 -1.217532073e+01 -1.217532073e+01 -6.783602479e+00 -6.783602479e+00 1.68 -1.460931803e+01 -1.460931803e+01 -1.760644542e+01 -1.760644542e+01 -1.096999529e+01 -1.096999529e+01 -7.098901427e+00 -7.098901427e+00 1.70 -1.494473853e+01 -1.494473853e+01 -1.705906995e+01 -1.705906995e+01 -9.508213920e+00 -9.508213920e+00 -7.308477478e+00 -7.308477478e+00 1.72 -1.501945947e+01 -1.501945947e+01 -1.615061435e+01 -1.615061435e+01 -7.859527173e+00 -7.859527173e+00 -7.406095595e+00 -7.406095595e+00 1.74 -1.480431963e+01 -1.480431963e+01 -1.496465974e+01 -1.496465974e+01 -6.187325304e+00 -6.187325304e+00 -7.427123603e+00 -7.427123603e+00 1.76 -1.432657275e+01 -1.432657275e+01 -1.359903853e+01 -1.359903853e+01 -4.862536300e+00 -4.862536300e+00 -7.413572246e+00 -7.413572246e+00 1.78 -1.367208954e+01 -1.367208954e+01 -1.215719500e+01 -1.215719500e+01 -3.885747342e+00 -3.885747342e+00 -7.386459190e+00 -7.386459190e+00 1.80 -1.293665096e+01 -1.293665096e+01 -1.073651584e+01 -1.073651584e+01 -3.204300710e+00 -3.204300710e+00 -7.341029993e+00 -7.341029993e+00 1.82 -1.213761532e+01 -1.213761532e+01 -9.420811238e+00 -9.420811238e+00 -2.750990343e+00 -2.750990343e+00 -7.266627376e+00 -7.266627376e+00 1.84 -1.125022597e+01 -1.125022597e+01 -8.260903939e+00 -8.260903939e+00 -2.459297439e+00 -2.459297439e+00 -7.147354841e+00 -7.147354841e+00 1.86 -1.029755071e+01 -1.029755071e+01 -7.257579882e+00 -7.257579882e+00 -2.270512115e+00 -2.270512115e+00 -6.968430994e+00 -6.968430994e+00 1.88 -9.280271639e+00 -9.280271639e+00 -6.371568422e+00 -6.371568422e+00 -2.139484210e+00 -2.139484210e+00 -6.720344011e+00 -6.720344011e+00 1.90 -8.197346492e+00 -8.197346492e+00 -5.553603849e+00 -5.553603849e+00 -2.035059134e+00 -2.035059134e+00 -6.390643681e+00 -6.390643681e+00 1.92 -7.060650265e+00 -7.060650265e+00 -4.768495672e+00 -4.768495672e+00 -1.940992995e+00 -1.940992995e+00 -5.980175407e+00 -5.980175407e+00 1.94 -5.889043765e+00 -5.889043765e+00 -4.007666713e+00 -4.007666713e+00 -1.891930987e+00 -1.891930987e+00 -5.509162226e+00 -5.509162226e+00 1.96 -4.892162235e+00 -4.892162235e+00 -3.281202742e+00 -3.281202742e+00 -1.913619530e+00 -1.913619530e+00 -5.009363847e+00 -5.009363847e+00 1.98 -4.168322675e+00 -4.168322675e+00 -2.593301904e+00 -2.593301904e+00 -1.980496890e+00 -1.980496890e+00 -4.506986610e+00 -4.506986610e+00 2.00 -3.662680847e+00 -3.662680847e+00 -1.949395915e+00 -1.949395915e+00 -2.066622820e+00 -2.066622820e+00 -4.014455621e+00 -4.014455621e+00 2.02 -3.332756097e+00 -3.332756097e+00 -1.357456507e+00 -1.357456507e+00 -2.151510719e+00 -2.151510719e+00 -3.531728211e+00 -3.531728211e+00 2.04 -3.142572124e+00 -3.142572124e+00 -8.156104925e-01 -8.156104925e-01 -2.227457396e+00 -2.227457396e+00 -3.056788537e+00 -3.056788537e+00 2.06 -3.060021938e+00 -3.060021938e+00 -3.004459794e-01 -3.004459794e-01 -2.293089028e+00 -2.293089028e+00 -2.593932772e+00 -2.593932772e+00 2.08 -3.054927509e+00 -3.054927509e+00 1.391115681e-01 1.391115681e-01 -2.348631749e+00 -2.348631749e+00 -2.137852962e+00 -2.137852962e+00 2.10 -3.101477893e+00 -3.101477893e+00 2.858422188e-01 2.858422188e-01 -2.394644312e+00 -2.394644312e+00 -1.660809827e+00 -1.660809827e+00 2.12 -3.178018948e+00 -3.178018948e+00 2.090886163e-01 2.090886163e-01 -2.432151405e+00 -2.432151405e+00 -1.284608912e+00 -1.284608912e+00 2.14 -3.265706667e+00 -3.265706667e+00 -2.814989410e-02 -2.814989410e-02 -2.462716411e+00 -2.462716411e+00 -1.128520765e+00 -1.128520765e+00 2.16 -3.345313855e+00 -3.345313855e+00 -3.755008987e-01 -3.755008987e-01 -2.487984744e+00 -2.487984744e+00 -1.129613862e+00 -1.129613862e+00 2.18 -3.398919873e+00 -3.398919873e+00 -7.906506508e-01 -7.906506508e-01 -2.509196557e+00 -2.509196557e+00 -1.239002299e+00 -1.239002299e+00 2.20 -3.420706116e+00 -3.420706116e+00 -1.234288903e+00 -1.234288903e+00 -2.526822317e+00 -2.526822317e+00 -1.419914090e+00 -1.419914090e+00 2.22 -3.430907006e+00 -3.430907006e+00 -1.674001255e+00 -1.674001255e+00 -2.541457054e+00 -2.541457054e+00 -1.646391288e+00 -1.646391288e+00 2.24 -3.452306245e+00 -3.452306245e+00 -2.087965645e+00 -2.087965645e+00 -2.554854803e+00 -2.554854803e+00 -1.900390390e+00 -1.900390390e+00 2.26 -3.486018004e+00 -3.486018004e+00 -2.462279387e+00 -2.462279387e+00 -2.569007626e+00 -2.569007626e+00 -2.166704457e+00 -2.166704457e+00 2.28 -3.525380884e+00 -3.525380884e+00 -2.790103387e+00 -2.790103387e+00 -2.585793122e+00 -2.585793122e+00 -2.431661521e+00 -2.431661521e+00 2.30 -3.563324177e+00 -3.563324177e+00 -3.068602993e+00 -3.068602993e+00 -2.606054088e+00 -2.606054088e+00 -2.682778475e+00 -2.682778475e+00 2.32 -3.592960864e+00 -3.592960864e+00 -3.297953157e+00 -3.297953157e+00 -2.630198740e+00 -2.630198740e+00 -2.908960983e+00 -2.908960983e+00 2.34 -3.611945901e+00 -3.611945901e+00 -3.484007705e+00 -3.484007705e+00 -2.658299986e+00 -2.658299986e+00 -3.101426768e+00 -3.101426768e+00 2.36 -3.621312824e+00 -3.621312824e+00 -3.634793237e+00 -3.634793237e+00 -2.689318083e+00 -2.689318083e+00 -3.254511096e+00 -3.254511096e+00 2.38 -3.622279000e+00 -3.622279000e+00 -3.759717296e+00 -3.759717296e+00 -2.721872535e+00 -2.721872535e+00 -3.366970551e+00 -3.366970551e+00 2.40 -3.616533065e+00 -3.616533065e+00 -3.866201107e+00 -3.866201107e+00 -2.754636238e+00 -2.754636238e+00 -3.449563549e+00 -3.449563549e+00 2.42 -3.605845858e+00 -3.605845858e+00 -3.957804049e+00 -3.957804049e+00 -2.786429283e+00 -2.786429283e+00 -3.518927871e+00 -3.518927871e+00 2.44 -3.591609857e+00 -3.591609857e+00 -4.036528668e+00 -4.036528668e+00 -2.816157843e+00 -2.816157843e+00 -3.585759408e+00 -3.585759408e+00 2.46 -3.574462672e+00 -3.574462672e+00 -4.104744030e+00 -4.104744030e+00 -2.842855916e+00 -2.842855916e+00 -3.651335994e+00 -3.651335994e+00 2.48 -3.553940184e+00 -3.553940184e+00 -4.165675999e+00 -4.165675999e+00 -2.866207142e+00 -2.866207142e+00 -3.715111378e+00 -3.715111378e+00 2.50 -3.529645048e+00 -3.529645048e+00 -4.222831140e+00 -4.222831140e+00 -2.886309236e+00 -2.886309236e+00 -3.778091388e+00 -3.778091388e+00 2.52 -3.502020428e+00 -3.502020428e+00 -4.277068080e+00 -4.277068080e+00 -2.902956909e+00 -2.902956909e+00 -3.842056216e+00 -3.842056216e+00 2.54 -3.471499522e+00 -3.471499522e+00 -4.327419834e+00 -4.327419834e+00 -2.915807870e+00 -2.915807870e+00 -3.908741507e+00 -3.908741507e+00 2.56 -3.438931123e+00 -3.438931123e+00 -4.372960077e+00 -4.372960077e+00 -2.924590903e+00 -2.924590903e+00 -3.976864735e+00 -3.976864735e+00 2.58 -3.405639797e+00 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