# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1998--Devanathan-R-Diaz-de-la-Rubia-T-Weber-W-J--Si-C # implementation = 1998--Devanathan-R--Si-C--LAMMPS--ipr1 # composition = CSi3 # 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 2024-11-27 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 2.662208267e+03 nan nan 0.66 2.362371217e+03 nan nan 0.68 2.105640111e+03 nan nan 0.70 1.883163392e+03 2.626761725e+03 nan 0.72 1.691386392e+03 2.355462495e+03 2.654848869e+03 0.74 1.534101877e+03 2.126805966e+03 2.395956481e+03 0.76 1.402341223e+03 1.923894877e+03 2.166975916e+03 0.78 1.288074142e+03 1.745563772e+03 1.958882458e+03 0.80 1.188715712e+03 1.592119693e+03 1.770396426e+03 0.82 1.103788376e+03 1.455576966e+03 1.606405497e+03 0.84 1.027444444e+03 1.337425543e+03 1.470312937e+03 0.86 9.559188685e+02 1.236122843e+03 1.352638733e+03 0.88 8.910518521e+02 1.151689699e+03 1.248082767e+03 0.90 8.291682413e+02 1.077058850e+03 1.156001061e+03 0.92 7.681508178e+02 1.007549544e+03 1.075856319e+03 0.94 7.105227106e+02 9.415830298e+02 1.006077038e+03 0.96 6.577322848e+02 8.804674504e+02 9.476312056e+02 0.98 6.097457767e+02 8.236729228e+02 8.949240925e+02 1.00 5.629007470e+02 7.715661861e+02 8.473450606e+02 1.02 5.156146598e+02 7.231853163e+02 8.018730800e+02 1.04 4.697244773e+02 6.779218699e+02 7.545785661e+02 1.06 4.282195472e+02 6.366129292e+02 7.047864831e+02 1.08 3.926636521e+02 5.964033429e+02 6.548025244e+02 1.10 3.633958709e+02 5.546511273e+02 6.073614853e+02 1.12 3.372816155e+02 5.126216309e+02 5.651882167e+02 1.14 3.128028078e+02 4.721606022e+02 5.288629051e+02 1.16 2.898743912e+02 4.355417997e+02 4.946266697e+02 1.18 2.677938885e+02 4.024280419e+02 4.619491945e+02 1.20 2.467354281e+02 3.713979423e+02 4.314235984e+02 1.22 2.268877627e+02 3.414257055e+02 4.030140249e+02 1.24 2.077156554e+02 3.128209217e+02 3.752990379e+02 1.26 1.892899834e+02 2.863790863e+02 3.480819163e+02 1.28 1.722284496e+02 2.627151123e+02 3.220233399e+02 1.30 1.565613416e+02 2.427131334e+02 2.970849727e+02 1.32 1.422881770e+02 2.260964140e+02 2.737354131e+02 1.34 1.297432597e+02 2.108689749e+02 2.526370372e+02 1.36 1.187281702e+02 1.965767501e+02 2.332472267e+02 1.38 1.086076955e+02 1.828289446e+02 2.139705291e+02 1.40 9.950277026e+01 1.696505305e+02 1.950866867e+02 1.42 9.098855387e+01 1.570022150e+02 1.771966477e+02 1.44 8.305885506e+01 1.441678702e+02 1.611977467e+02 1.46 7.546511371e+01 1.313884327e+02 1.478318777e+02 1.48 6.774172013e+01 1.190932386e+02 1.363580996e+02 1.50 6.016658852e+01 1.077219623e+02 1.267241984e+02 1.52 5.279076085e+01 9.747092494e+01 1.182295093e+02 1.54 4.565070293e+01 8.851214434e+01 1.102781562e+02 1.56 3.908106816e+01 8.118650015e+01 1.028342339e+02 1.58 3.354750885e+01 7.531271342e+01 9.532351158e+01 1.60 2.954158065e+01 6.989588590e+01 8.744416828e+01 1.62 2.675715272e+01 6.483693541e+01 7.941034468e+01 1.64 2.420121595e+01 6.011293959e+01 7.144357632e+01 1.66 2.183581854e+01 5.566908501e+01 6.377923081e+01 1.68 1.964803994e+01 5.108048140e+01 5.668990353e+01 1.70 1.762579461e+01 4.631233102e+01 5.049929616e+01 1.72 1.575778005e+01 4.148251777e+01 4.552976653e+01 1.74 1.403342783e+01 3.671099280e+01 4.186248272e+01 1.76 1.244285746e+01 3.212603905e+01 3.863219862e+01 1.78 1.097683303e+01 2.787863556e+01 3.561265743e+01 1.80 9.626722432e+00 2.415119784e+01 3.279099840e+01 1.82 8.384459140e+00 2.113321430e+01 3.015512224e+01 1.84 7.242506254e+00 1.893861787e+01 2.769364691e+01 1.86 6.193822829e+00 1.713785107e+01 2.539586593e+01 1.88 5.231832256e+00 1.546359077e+01 2.325170894e+01 1.90 4.350392636e+00 1.390784499e+01 2.125170455e+01 1.92 3.543768984e+00 1.246010442e+01 1.936002854e+01 1.94 2.806607187e+00 1.107099611e+01 1.744460683e+01 1.96 2.133909584e+00 9.729996254e+00 1.551359921e+01 1.98 1.520308868e+00 8.442388700e+00 1.359725679e+01 2.00 9.330801629e-01 7.212321996e+00 1.172694282e+01 2.02 3.671706519e-01 6.043067284e+00 9.935993317e+00 2.04 -1.626844152e-01 4.937706704e+00 8.260993142e+00 2.06 -6.430901022e-01 3.900204589e+00 6.741918888e+00 2.08 -1.062891593e+00 2.936638542e+00 5.419096434e+00 2.10 -1.413856497e+00 2.056097103e+00 4.325649848e+00 2.12 -1.691297417e+00 1.270467711e+00 3.476879635e+00 2.14 -1.894874635e+00 5.923149833e-01 2.788486490e+00 2.16 -2.029847870e+00 3.071710157e-02 2.154036468e+00 2.18 -2.108837859e+00 -4.171400099e-01 1.569722100e+00 2.20 -2.153311787e+00 -8.091448145e-01 1.032324655e+00 2.22 -2.193337837e+00 -1.166517186e+00 5.341734151e-01 2.24 -2.252473765e+00 -1.494862283e+00 4.952621253e-02 2.26 -2.318668843e+00 -1.791117619e+00 -4.161629698e-01 2.28 -2.346394139e+00 -2.051414816e+00 -8.524107016e-01 2.30 -2.328532231e+00 -2.272724476e+00 -1.249636021e+00 2.32 -2.266050561e+00 -2.453195177e+00 -1.599762167e+00 2.34 -2.167425974e+00 -2.592488286e+00 -1.896680990e+00 2.36 -2.048491012e+00 -2.698766837e+00 -2.136631545e+00 2.38 -1.930370038e+00 -2.773968820e+00 -2.318586744e+00 2.40 -1.834791573e+00 -2.816887693e+00 -2.444777249e+00 2.42 -1.776060039e+00 -2.831977479e+00 -2.521465554e+00 2.44 -1.750350711e+00 -2.829614339e+00 -2.559907785e+00 2.46 -1.736328660e+00 -2.825012271e+00 -2.576933158e+00 2.48 -1.721335318e+00 -2.835263720e+00 -2.593720288e+00 2.50 -1.704717144e+00 -2.874375027e+00 -2.631029807e+00 2.52 -1.686632793e+00 -2.943647930e+00 -2.695734903e+00 2.54 -1.667230514e+00 -3.018048548e+00 -2.756058507e+00 2.56 -1.646648753e+00 -3.086526205e+00 -2.806967467e+00 2.58 -1.625016713e+00 -3.132660845e+00 -2.849138525e+00 2.60 -1.602454890e+00 -3.133875668e+00 -2.883208143e+00 2.62 -1.579075576e+00 -3.110326142e+00 -2.909774711e+00 2.64 -1.554983338e+00 -3.083554476e+00 -2.929400637e+00 2.66 -1.530275470e+00 -3.053865100e+00 -2.942614328e+00 2.68 -1.505042420e+00 -3.021542659e+00 -2.949912064e+00 2.70 -1.479368191e+00 -2.986853135e+00 -2.951759778e+00 2.72 -1.438335753e+00 -2.925441566e+00 -2.935620607e+00 2.74 -1.368601439e+00 -2.813984600e+00 -2.885658476e+00 2.76 -1.273395578e+00 -2.655240760e+00 -2.797097049e+00 2.78 -1.156891757e+00 -2.453380000e+00 -2.665608777e+00 2.80 -1.024043312e+00 -2.214127965e+00 -2.488353509e+00 2.82 -8.803908226e-01 -1.944857852e+00 -2.264981322e+00 2.84 -7.318425526e-01 -1.654603283e+00 -1.998526265e+00 2.86 -5.844320719e-01 -1.353968137e+00 -1.696114874e+00 2.88 -4.440600970e-01 -1.054909945e+00 -1.369400533e+00 2.90 -3.162305134e-01 -7.703716681e-01 -1.034610106e+00 2.92 -2.057932093e-01 -5.137330790e-01 -7.120550538e-01 2.94 -1.167082716e-01 -2.980511376e-01 -4.249273383e-01 2.96 -5.184676681e-02 -1.350660044e-01 -1.971978373e-01 2.98 -1.284203297e-02 -3.397437794e-02 -5.050066360e-02 3.00 1.298759714e-14 9.704440817e-14 9.351069944e-14 3.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.72 0.000000000e+00 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