# 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 = Cr2Ni # 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 1.115144375e+04 0.90 1.001119054e+04 0.92 8.963199745e+03 0.94 8.000099746e+03 0.96 7.115342482e+03 0.98 6.302793719e+03 1.00 5.556686965e+03 1.02 4.872486628e+03 1.04 4.245766298e+03 1.06 3.671874175e+03 1.08 3.145913533e+03 1.10 2.662328219e+03 1.12 2.216605621e+03 1.14 1.841315104e+03 1.16 1.539473957e+03 1.18 1.294928333e+03 1.20 1.095327851e+03 1.22 9.314257229e+02 1.24 7.961471604e+02 1.26 6.839931753e+02 1.28 5.906329260e+02 1.30 5.126251204e+02 1.32 4.472677907e+02 1.34 3.924332682e+02 1.36 3.464149479e+02 1.38 3.073827954e+02 1.40 2.736251703e+02 1.42 2.441825191e+02 1.44 2.183642627e+02 1.46 1.955987313e+02 1.48 1.754141022e+02 1.50 1.574245225e+02 1.52 1.413135789e+02 1.54 1.268157797e+02 1.56 1.137220005e+02 1.58 1.018648508e+02 1.60 9.110424263e+01 1.62 8.132268851e+01 1.64 7.242387032e+01 1.66 6.432305463e+01 1.68 5.694391309e+01 1.70 5.022098495e+01 1.72 4.409745218e+01 1.74 3.852345204e+01 1.76 3.345541075e+01 1.78 2.885507120e+01 1.80 2.468813045e+01 1.82 2.092720674e+01 1.84 1.756325078e+01 1.86 1.459538171e+01 1.88 1.202593799e+01 1.90 9.857085362e+00 1.92 8.080328780e+00 1.94 6.597077313e+00 1.96 5.265636587e+00 1.98 4.022020491e+00 2.00 2.866474022e+00 2.02 1.801266175e+00 2.04 8.327432303e-01 2.06 -3.071112948e-02 2.08 -7.813287712e-01 2.10 -1.412023362e+00 2.12 -1.919542158e+00 2.14 -2.313895529e+00 2.16 -2.608976307e+00 2.18 -2.820369237e+00 2.20 -2.963818253e+00 2.22 -3.054854371e+00 2.24 -3.109009415e+00 2.26 -3.141819758e+00 2.28 -3.168808996e+00 2.30 -3.202439616e+00 2.32 -3.242995415e+00 2.34 -3.287676537e+00 2.36 -3.333290942e+00 2.38 -3.376308528e+00 2.40 -3.413207026e+00 2.42 -3.441266663e+00 2.44 -3.461001614e+00 2.46 -3.473729553e+00 2.48 -3.480762167e+00 2.50 -3.483406088e+00 2.52 -3.482728897e+00 2.54 -3.478855639e+00 2.56 -3.471639483e+00 2.58 -3.460833938e+00 2.60 -3.446205957e+00 2.62 -3.427713948e+00 2.64 -3.405575264e+00 2.66 -3.380018906e+00 2.68 -3.351270048e+00 2.70 -3.319560751e+00 2.72 -3.285126304e+00 2.74 -3.248204253e+00 2.76 -3.209033754e+00 2.78 -3.167854326e+00 2.80 -3.124905775e+00 2.82 -3.080466323e+00 2.84 -3.034967114e+00 2.86 -2.988877444e+00 2.88 -2.942607617e+00 2.90 -2.896399279e+00 2.92 -2.850452830e+00 2.94 -2.804928952e+00 2.96 -2.759972264e+00 2.98 -2.715725465e+00 3.00 -2.672330199e+00 3.02 -2.629926866e+00 3.04 -2.588654414e+00 3.06 -2.548650130e+00 3.08 -2.510001805e+00 3.10 -2.472604693e+00 3.12 -2.436304046e+00 3.14 -2.400951783e+00 3.16 -2.366457422e+00 3.18 -2.332753556e+00 3.20 -2.299788104e+00 3.22 -2.267529884e+00 3.24 -2.235949527e+00 3.26 -2.205018066e+00 3.28 -2.174706930e+00 3.30 -2.144986676e+00 3.32 -2.115791966e+00 3.34 -2.087009858e+00 3.36 -2.058496814e+00 3.38 -2.030102466e+00 3.40 -2.001676817e+00 3.42 -1.973070232e+00 3.44 -1.944133433e+00 3.46 -1.914717495e+00 3.48 -1.884673837e+00 3.50 -1.853854220e+00 3.52 -1.822110737e+00 3.54 -1.789295811e+00 3.56 -1.755262184e+00 3.58 -1.719862912e+00 3.60 -1.683005844e+00 3.62 -1.644817041e+00 3.64 -1.605477341e+00 3.66 -1.565167866e+00 3.68 -1.524074661e+00 3.70 -1.482433515e+00 3.72 -1.440510337e+00 3.74 -1.398571716e+00 3.76 -1.356884463e+00 3.78 -1.315715641e+00 3.80 -1.275332499e+00 3.82 -1.236002501e+00 3.84 -1.197993299e+00 3.86 -1.161514443e+00 3.88 -1.126542568e+00 3.90 -1.092996157e+00 3.92 -1.060793803e+00 3.94 -1.029854153e+00 3.96 -1.000095880e+00 3.98 -9.714376642e-01 4.00 -9.437981531e-01 4.02 -9.170958590e-01 4.04 -8.912490821e-01 4.06 -8.661698199e-01 4.08 -8.417399714e-01 4.10 -8.178314236e-01 4.12 -7.943363365e-01 4.14 -7.712315954e-01 4.16 -7.485128738e-01 4.18 -7.261765369e-01 4.20 -7.042164935e-01 4.22 -6.826269803e-01 4.24 -6.613985310e-01 4.26 -6.405244710e-01 4.28 -6.199882171e-01 4.30 -5.997824445e-01 4.32 -5.798857929e-01 4.34 -5.602766605e-01 4.36 -5.409461962e-01 4.38 -5.218512673e-01 4.40 -5.029559561e-01 4.42 -4.842488297e-01 4.44 -4.657058156e-01 4.46 -4.469995405e-01 4.48 -4.283854471e-01 4.50 -4.102003419e-01 4.52 -3.927158927e-01 4.54 -3.761996261e-01 4.56 -3.604988804e-01 4.58 -3.449916618e-01 4.60 -3.292740727e-01 4.62 -3.132488804e-01 4.64 -2.962565259e-01 4.66 -2.773152201e-01 4.68 -2.559520366e-01 4.70 -2.324538962e-01 4.72 -2.075727012e-01 4.74 -1.823018440e-01 4.76 -1.577744801e-01 4.78 -1.347298993e-01 4.80 -1.136018157e-01 4.82 -9.460386989e-02 4.84 -7.779606202e-02 4.86 -6.313537870e-02 4.88 -5.051348529e-02 4.90 -3.978399297e-02 4.92 -3.078146977e-02 4.94 -2.333405070e-02 4.96 -1.727121264e-02 4.98 -1.242801557e-02 5.00 -8.646872210e-03 5.02 -5.777693742e-03 5.04 -3.677070146e-03 5.06 -2.206978967e-03 5.08 -1.233377158e-03 5.10 -6.249159467e-04 5.12 -2.634648409e-04 5.14 -7.803745767e-05 5.16 -9.753473861e-06 5.18 1.277022230e-11 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 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