# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = NiPd2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 2.037540283e+03 0.90 1.847933734e+03 0.92 1.678280540e+03 0.94 1.526612015e+03 0.96 1.390231557e+03 0.98 1.266211664e+03 1.00 1.152857204e+03 1.02 1.049402876e+03 1.04 9.550840833e+02 1.06 8.690407103e+02 1.08 7.903757183e+02 1.10 7.182795997e+02 1.12 6.521780964e+02 1.14 5.916503093e+02 1.16 5.362116694e+02 1.18 4.853484612e+02 1.20 4.386991778e+02 1.22 3.959463450e+02 1.24 3.566574934e+02 1.26 3.207134022e+02 1.28 2.881230161e+02 1.30 2.586069705e+02 1.32 2.319218134e+02 1.34 2.078153597e+02 1.36 1.860511368e+02 1.38 1.664404603e+02 1.40 1.488161794e+02 1.42 1.330292537e+02 1.44 1.189485468e+02 1.46 1.064534108e+02 1.48 9.543723796e+01 1.50 8.572531394e+01 1.52 7.707327597e+01 1.54 6.924467024e+01 1.56 6.210214172e+01 1.58 5.561614077e+01 1.60 4.976476862e+01 1.62 4.450592952e+01 1.64 3.976984113e+01 1.66 3.548903095e+01 1.68 3.161128764e+01 1.70 2.809902941e+01 1.72 2.491624451e+01 1.74 2.202894001e+01 1.76 1.940588027e+01 1.78 1.701771206e+01 1.80 1.483817459e+01 1.82 1.284321204e+01 1.84 1.101140815e+01 1.86 9.325463656e+00 1.88 7.770141057e+00 1.90 6.331593088e+00 1.92 4.999214301e+00 1.94 3.770556389e+00 1.96 2.645857152e+00 1.98 1.626386024e+00 2.00 7.134457723e-01 2.02 -9.146069187e-02 2.04 -7.866339909e-01 2.06 -1.370175212e+00 2.08 -1.839927902e+00 2.10 -2.199593083e+00 2.12 -2.472122308e+00 2.14 -2.684149815e+00 2.16 -2.862809830e+00 2.18 -3.032818528e+00 2.20 -3.197503598e+00 2.22 -3.349127194e+00 2.24 -3.480500341e+00 2.26 -3.585227362e+00 2.28 -3.661613766e+00 2.30 -3.713739574e+00 2.32 -3.745990888e+00 2.34 -3.762700404e+00 2.36 -3.767583565e+00 2.38 -3.762585661e+00 2.40 -3.749321287e+00 2.42 -3.729431786e+00 2.44 -3.704538645e+00 2.46 -3.676224435e+00 2.48 -3.646040359e+00 2.50 -3.615502956e+00 2.52 -3.585657439e+00 2.54 -3.556671303e+00 2.56 -3.528579970e+00 2.58 -3.501396249e+00 2.60 -3.474684493e+00 2.62 -3.446687586e+00 2.64 -3.416843448e+00 2.66 -3.384985164e+00 2.68 -3.350928745e+00 2.70 -3.314475978e+00 2.72 -3.275416823e+00 2.74 -3.233543994e+00 2.76 -3.188650877e+00 2.78 -3.140621910e+00 2.80 -3.089567907e+00 2.82 -3.035828849e+00 2.84 -2.979779727e+00 2.86 -2.921789537e+00 2.88 -2.862243852e+00 2.90 -2.801545103e+00 2.92 -2.740079608e+00 2.94 -2.678192458e+00 2.96 -2.616215912e+00 2.98 -2.554476713e+00 3.00 -2.493296276e+00 3.02 -2.432990866e+00 3.04 -2.373870814e+00 3.06 -2.316213384e+00 3.08 -2.260238576e+00 3.10 -2.206054765e+00 3.12 -2.153733222e+00 3.14 -2.103343328e+00 3.16 -2.054936410e+00 3.18 -2.008442747e+00 3.20 -1.963751786e+00 3.22 -1.920770611e+00 3.24 -1.879406700e+00 3.26 -1.839566665e+00 3.28 -1.801156278e+00 3.30 -1.764080498e+00 3.32 -1.728243500e+00 3.34 -1.693548698e+00 3.36 -1.659898777e+00 3.38 -1.627198292e+00 3.40 -1.595390108e+00 3.42 -1.564446640e+00 3.44 -1.534340458e+00 3.46 -1.505043523e+00 3.48 -1.476527386e+00 3.50 -1.448764352e+00 3.52 -1.421726783e+00 3.54 -1.395386529e+00 3.56 -1.369714940e+00 3.58 -1.344682894e+00 3.60 -1.320260813e+00 3.62 -1.296418684e+00 3.64 -1.273126079e+00 3.66 -1.250352173e+00 3.68 -1.228065762e+00 3.70 -1.206234898e+00 3.72 -1.184821546e+00 3.74 -1.163782925e+00 3.76 -1.143075828e+00 3.78 -1.122656742e+00 3.80 -1.102481875e+00 3.82 -1.082507152e+00 3.84 -1.062688238e+00 3.86 -1.042980541e+00 3.88 -1.023339224e+00 3.90 -1.003719221e+00 3.92 -9.840837012e-01 3.94 -9.644177322e-01 3.96 -9.447097191e-01 3.98 -9.249478313e-01 4.00 -9.051199966e-01 4.02 -8.852139005e-01 4.04 -8.652169780e-01 4.06 -8.451163646e-01 4.08 -8.248989291e-01 4.10 -8.045512791e-01 4.12 -7.840596123e-01 4.14 -7.634098263e-01 4.16 -7.425874555e-01 4.18 -7.215774897e-01 4.20 -7.003647111e-01 4.22 -6.789330761e-01 4.24 -6.572670015e-01 4.26 -6.353797412e-01 4.28 -6.133214107e-01 4.30 -5.911453141e-01 4.32 -5.689020897e-01 4.34 -5.466418477e-01 4.36 -5.244066582e-01 4.38 -5.022259863e-01 4.40 -4.801290990e-01 4.42 -4.581504226e-01 4.44 -4.363231798e-01 4.46 -4.146287387e-01 4.48 -3.931407790e-01 4.50 -3.719190687e-01 4.52 -3.510578388e-01 4.54 -3.304358253e-01 4.56 -3.102049824e-01 4.58 -2.908655272e-01 4.60 -2.728470677e-01 4.62 -2.552420868e-01 4.64 -2.366473193e-01 4.66 -2.165093173e-01 4.68 -1.948029038e-01 4.70 -1.722516862e-01 4.72 -1.502180068e-01 4.74 -1.295636095e-01 4.76 -1.107489131e-01 4.78 -9.397131705e-02 4.80 -7.925564779e-02 4.82 -6.649911503e-02 4.84 -5.554463866e-02 4.86 -4.621485984e-02 4.88 -3.832912676e-02 4.90 -3.171200996e-02 4.92 -2.619634519e-02 4.94 -2.162307196e-02 4.96 -1.783950996e-02 4.98 -1.469719284e-02 5.00 -1.204995996e-02 5.02 -9.772188459e-03 5.04 -7.816756807e-03 5.06 -6.156448973e-03 5.08 -4.764395800e-03 5.10 -3.614003434e-03 5.12 -2.678879869e-03 5.14 -1.932767584e-03 5.16 -1.349487458e-03 5.18 -9.028971643e-04 5.20 -5.685883032e-04 5.22 -3.290441569e-04 5.24 -1.684706084e-04 5.26 -7.107353790e-05 5.28 -2.105882604e-05 5.30 -2.632353257e-06 5.32 2.993154300e-11 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00