# 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 = CrFe2Ti # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 -4.022962333e+02 -4.022962333e+02 1.04 -3.788011023e+02 -3.788011023e+02 1.06 -3.577386584e+02 -3.577386584e+02 1.08 -3.384740802e+02 -3.384740802e+02 1.10 -3.207474335e+02 -3.207474335e+02 1.12 -3.046680798e+02 -3.046680798e+02 1.14 -2.903315169e+02 -2.903315169e+02 1.16 -2.776466764e+02 -2.776466764e+02 1.18 -2.660212074e+02 -2.660212074e+02 1.20 -2.545607664e+02 -2.545607664e+02 1.22 -2.428471128e+02 -2.428471128e+02 1.24 -2.311296118e+02 -2.311296118e+02 1.26 -2.198385203e+02 -2.198385203e+02 1.28 -2.091963029e+02 -2.091963029e+02 1.30 -1.992007447e+02 -1.992007447e+02 1.32 -1.897991324e+02 -1.897991324e+02 1.34 -1.808709319e+02 -1.808709319e+02 1.36 -1.721891708e+02 -1.721891708e+02 1.38 -1.635763722e+02 -1.635763722e+02 1.40 -1.550483933e+02 -1.550483933e+02 1.42 -1.467663976e+02 -1.467663976e+02 1.44 -1.388536877e+02 -1.388536877e+02 1.46 -1.312571249e+02 -1.312571249e+02 1.48 -1.238385367e+02 -1.238385367e+02 1.50 -1.165238728e+02 -1.165238728e+02 1.52 -1.093125734e+02 -1.093125734e+02 1.54 -1.022673211e+02 -1.022673211e+02 1.56 -9.551684036e+01 -9.551684036e+01 1.58 -8.922531873e+01 -8.922531873e+01 1.60 -8.346918410e+01 -8.346918410e+01 1.62 -7.817437844e+01 -7.817437844e+01 1.64 -7.319330294e+01 -7.319330294e+01 1.66 -6.842514555e+01 -6.842514555e+01 1.68 -6.383439531e+01 -6.383439531e+01 1.70 -5.940829167e+01 -5.940829167e+01 1.72 -5.511480925e+01 -5.511480925e+01 1.74 -5.091220801e+01 -5.091220801e+01 1.76 -4.679063912e+01 -4.679063912e+01 1.78 -4.276218142e+01 -4.276218142e+01 1.80 -3.884380312e+01 -3.884380312e+01 1.82 -3.504627822e+01 -3.504627822e+01 1.84 -3.137020599e+01 -3.137020599e+01 1.86 -2.780740683e+01 -2.780740683e+01 1.88 -2.435674625e+01 -2.435674625e+01 1.90 -2.103235047e+01 -2.103235047e+01 1.92 -1.785994822e+01 -1.785994822e+01 1.94 -1.485693014e+01 -1.485693014e+01 1.96 -1.200636440e+01 -1.200636440e+01 1.98 -9.254767732e+00 -9.254767732e+00 2.00 -6.542376436e+00 -6.542376436e+00 2.02 -4.135806790e+00 -4.135806790e+00 2.04 -2.391781190e+00 -2.391781190e+00 2.06 -1.262957095e+00 -1.262957095e+00 2.08 -6.801539237e-01 -6.801539237e-01 2.10 -5.204101782e-01 -5.204101782e-01 2.12 -6.478353618e-01 -6.478353618e-01 2.14 -9.464166096e-01 -9.464166096e-01 2.16 -1.320982631e+00 -1.320982631e+00 2.18 -1.708832571e+00 -1.708832571e+00 2.20 -2.076779618e+00 -2.076779618e+00 2.22 -2.412374092e+00 -2.412374092e+00 2.24 -2.714658144e+00 -2.714658144e+00 2.26 -2.986643662e+00 -2.986643662e+00 2.28 -3.231744280e+00 -3.231744280e+00 2.30 -3.450066087e+00 -3.450066087e+00 2.32 -3.639322601e+00 -3.639322601e+00 2.34 -3.796045661e+00 -3.796045661e+00 2.36 -3.921021533e+00 -3.921021533e+00 2.38 -4.018386633e+00 -4.018386633e+00 2.40 -4.093203211e+00 -4.093203211e+00 2.42 -4.150982275e+00 -4.150982275e+00 2.44 -4.197104433e+00 -4.197104433e+00 2.46 -4.234944675e+00 -4.234944675e+00 2.48 -4.264939683e+00 -4.264939683e+00 2.50 -4.287451734e+00 -4.287451734e+00 2.52 -4.302503683e+00 -4.302503683e+00 2.54 -4.309731451e+00 -4.309731451e+00 2.56 -4.308882652e+00 -4.308882652e+00 2.58 -4.300427999e+00 -4.300427999e+00 2.60 -4.285705647e+00 -4.285705647e+00 2.62 -4.265918046e+00 -4.265918046e+00 2.64 -4.241970851e+00 -4.241970851e+00 2.66 -4.214496790e+00 -4.214496790e+00 2.68 -4.183700018e+00 -4.183700018e+00 2.70 -4.149443571e+00 -4.149443571e+00 2.72 -4.111948913e+00 -4.111948913e+00 2.74 -4.071716505e+00 -4.071716505e+00 2.76 -4.028975753e+00 -4.028975753e+00 2.78 -3.983812841e+00 -3.983812841e+00 2.80 -3.936084707e+00 -3.936084707e+00 2.82 -3.885463722e+00 -3.885463722e+00 2.84 -3.831305614e+00 -3.831305614e+00 2.86 -3.773076795e+00 -3.773076795e+00 2.88 -3.710914138e+00 -3.710914138e+00 2.90 -3.645591107e+00 -3.645591107e+00 2.92 -3.578047692e+00 -3.578047692e+00 2.94 -3.509352988e+00 -3.509352988e+00 2.96 -3.440547745e+00 -3.440547745e+00 2.98 -3.372484755e+00 -3.372484755e+00 3.00 -3.305832577e+00 -3.305832577e+00 3.02 -3.241129288e+00 -3.241129288e+00 3.04 -3.178854516e+00 -3.178854516e+00 3.06 -3.119601184e+00 -3.119601184e+00 3.08 -3.064032923e+00 -3.064032923e+00 3.10 -3.012657481e+00 -3.012657481e+00 3.12 -2.965887975e+00 -2.965887975e+00 3.14 -2.924152619e+00 -2.924152619e+00 3.16 -2.886827861e+00 -2.886827861e+00 3.18 -2.848784628e+00 -2.848784628e+00 3.20 -2.803403768e+00 -2.803403768e+00 3.22 -2.743729499e+00 -2.743729499e+00 3.24 -2.663003375e+00 -2.663003375e+00 3.26 -2.555490409e+00 -2.555490409e+00 3.28 -2.417342382e+00 -2.417342382e+00 3.30 -2.247329051e+00 -2.247329051e+00 3.32 -2.047212346e+00 -2.047212346e+00 3.34 -1.821328856e+00 -1.821328856e+00 3.36 -1.575324920e+00 -1.575324920e+00 3.38 -1.315063848e+00 -1.315063848e+00 3.40 -1.048667387e+00 -1.048667387e+00 3.42 -8.329198819e-01 -8.329198819e-01 3.44 -7.719022983e-01 -7.719022983e-01 3.46 -7.119686946e-01 -7.119686946e-01 3.48 -6.534181540e-01 -6.534181540e-01 3.50 -5.964383048e-01 -5.964383048e-01 3.52 -5.411702470e-01 -5.411702470e-01 3.54 -4.877200454e-01 -4.877200454e-01 3.56 -4.361715399e-01 -4.361715399e-01 3.58 -3.866179223e-01 -3.866179223e-01 3.60 -3.391695012e-01 -3.391695012e-01 3.62 -2.939258367e-01 -2.939258367e-01 3.64 -2.509742441e-01 -2.509742441e-01 3.66 -2.103920108e-01 -2.103920108e-01 3.68 -1.722482797e-01 -1.722482797e-01 3.70 -1.366035313e-01 -1.366035313e-01 3.72 -1.034829572e-01 -1.034829572e-01 3.74 -7.285825713e-02 -7.285825713e-02 3.76 -4.469184035e-02 -4.469184035e-02 3.78 -1.894407354e-02 -1.894407354e-02 3.80 4.426428138e-03 4.426428138e-03 3.82 2.546225423e-02 2.546225423e-02 3.84 4.420702420e-02 4.420702420e-02 3.86 6.070768386e-02 6.070768386e-02 3.88 7.503164836e-02 7.503164836e-02 3.90 8.724211056e-02 8.724211056e-02 3.92 9.721850043e-02 9.721850043e-02 3.94 1.049160109e-01 1.049160109e-01 3.96 1.104873335e-01 1.104873335e-01 3.98 1.141840606e-01 1.141840606e-01 4.00 1.162908894e-01 1.162908894e-01 4.02 1.170764944e-01 1.170764944e-01 4.04 1.167569756e-01 1.167569756e-01 4.06 1.154942641e-01 1.154942641e-01 4.08 1.133902514e-01 1.133902514e-01 4.10 1.104902229e-01 1.104902229e-01 4.12 1.067996557e-01 1.067996557e-01 4.14 1.022907908e-01 1.022907908e-01 4.16 9.691392081e-02 9.691392081e-02 4.18 9.062569712e-02 9.062569712e-02 4.20 8.340680868e-02 8.340680868e-02 4.22 7.527839370e-02 7.527839370e-02 4.24 6.631211149e-02 6.631211149e-02 4.26 5.663810621e-02 5.663810621e-02 4.28 4.644264579e-02 4.644264579e-02 4.30 3.585505947e-02 3.585505947e-02 4.32 2.494541512e-02 2.494541512e-02 4.34 1.378393378e-02 1.378393378e-02 4.36 2.429442549e-03 2.429442549e-03 4.38 -9.072177112e-03 -9.072177112e-03 4.40 -2.067574305e-02 -2.067574305e-02 4.42 -3.233616963e-02 -3.233616963e-02 4.44 -4.400807450e-02 -4.400807450e-02 4.46 -5.564495377e-02 -5.564495377e-02 4.48 -6.719864714e-02 -6.719864714e-02 4.50 -7.861866120e-02 -7.861866120e-02 4.52 -8.984917431e-02 -8.984917431e-02 4.54 -1.008257700e-01 -1.008257700e-01 4.56 -1.114909924e-01 -1.114909924e-01 4.58 -1.217850057e-01 -1.217850057e-01 4.60 -1.316423496e-01 -1.316423496e-01 4.62 -1.409928370e-01 -1.409928370e-01 4.64 -1.497638323e-01 -1.497638323e-01 4.66 -1.578830906e-01 -1.578830906e-01 4.68 -1.652823741e-01 -1.652823741e-01 4.70 -1.719037386e-01 -1.719037386e-01 4.72 -1.777078479e-01 -1.777078479e-01 4.74 -1.826704276e-01 -1.826704276e-01 4.76 -1.867821536e-01 -1.867821536e-01 4.78 -1.900632252e-01 -1.900632252e-01 4.80 -1.925588249e-01 -1.925588249e-01 4.82 -1.943161748e-01 -1.943161748e-01 4.84 -1.953840578e-01 -1.953840578e-01 4.86 -1.958096977e-01 -1.958096977e-01 4.88 -1.956362420e-01 -1.956362420e-01 4.90 -1.949005328e-01 -1.949005328e-01 4.92 -1.936324287e-01 -1.936324287e-01 4.94 -1.918546084e-01 -1.918546084e-01 4.96 -1.895831813e-01 -1.895831813e-01 4.98 -1.868285199e-01 -1.868285199e-01 5.00 -1.835964951e-01 -1.835964951e-01 5.02 -1.798889577e-01 -1.798889577e-01 5.04 -1.757044716e-01 -1.757044716e-01 5.06 -1.710447507e-01 -1.710447507e-01 5.08 -1.659137815e-01 -1.659137815e-01 5.10 -1.603167486e-01 -1.603167486e-01 5.12 -1.542607252e-01 -1.542607252e-01 5.14 -1.477555601e-01 -1.477555601e-01 5.16 -1.408150059e-01 -1.408150059e-01 5.18 -1.334581844e-01 -1.334581844e-01 5.20 -1.257110231e-01 -1.257110231e-01 5.22 -1.176069639e-01 -1.176069639e-01 5.24 -1.091924998e-01 -1.091924998e-01 5.26 -1.005283721e-01 -1.005283721e-01 5.28 -9.168879460e-02 -9.168879460e-02 5.30 -8.276206036e-02 -8.276206036e-02 5.32 -7.384979177e-02 -7.384979177e-02 5.34 -6.506497083e-02 -6.506497083e-02 5.36 -5.652803516e-02 -5.652803516e-02 5.38 -4.836175745e-02 -4.836175745e-02 5.40 -4.068418434e-02 -4.068418434e-02 5.42 -3.360127282e-02 -3.360127282e-02 5.44 -2.719955420e-02 -2.719955420e-02 5.46 -2.154012402e-02 -2.154012402e-02 5.48 -1.665493692e-02 -1.665493692e-02 5.50 -1.254602643e-02 -1.254602643e-02 5.52 -9.187519337e-03 -9.187519337e-03 5.54 -6.525705271e-03 -6.525705271e-03 5.56 -4.479281004e-03 -4.479281004e-03 5.58 -2.958011848e-03 -2.958011848e-03 5.60 -1.867915493e-03 -1.867915493e-03 5.62 -1.118473680e-03 -1.118473680e-03 5.64 -6.275270260e-04 -6.275270260e-04 5.66 -3.240960910e-04 -3.240960910e-04 5.68 -1.498630936e-04 -1.498630936e-04 5.70 -5.912310759e-05 -5.912310759e-05 5.72 -1.799317370e-05 -1.799317370e-05 5.74 -3.069823283e-06 -3.069823283e-06 5.76 3.663818059e-07 3.663818059e-07 5.78 3.095024845e-07 3.095024845e-07 5.80 -6.917758621e-09 -6.937693965e-09 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00