# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Howells-C-A-Mishin-Y--Cr-Ni # implementation = 2018--Howells-C-A--Cr-Ni--LAMMPS--ipr1 # composition = CrNi2 # 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 2022-05-24 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 -1.916334275e+06 0.86 -1.305469097e+06 0.88 -8.333889116e+05 0.90 -4.868920644e+05 0.92 -2.535035531e+05 0.94 -1.104525041e+05 0.96 -3.536951704e+04 0.98 -6.113801647e+03 1.00 -6.594975159e+02 1.02 -7.626509011e+00 1.04 4.209686831e+02 1.06 6.890125711e+02 1.08 8.394604958e+02 1.10 9.111527667e+02 1.12 9.286887230e+02 1.14 9.054107547e+02 1.16 8.558291680e+02 1.18 7.942473070e+02 1.20 7.273175517e+02 1.22 6.585285932e+02 1.24 5.905620720e+02 1.26 5.263572092e+02 1.28 4.671180585e+02 1.30 4.131644460e+02 1.32 3.643919064e+02 1.34 3.203631238e+02 1.36 2.808373918e+02 1.38 2.455350395e+02 1.40 2.141387722e+02 1.42 1.863316148e+02 1.44 1.617973879e+02 1.46 1.402706740e+02 1.48 1.215467564e+02 1.50 1.054110762e+02 1.52 9.152088101e+01 1.54 7.952686903e+01 1.56 6.913876096e+01 1.58 6.011663800e+01 1.60 5.225822138e+01 1.62 4.539145512e+01 1.64 3.937365636e+01 1.66 3.409241595e+01 1.68 2.945829684e+01 1.70 2.539180926e+01 1.72 2.181539293e+01 1.74 1.866651452e+01 1.76 1.589151937e+01 1.78 1.344113252e+01 1.80 1.127298740e+01 1.82 9.356627344e+00 1.84 7.664433663e+00 1.86 6.170393687e+00 1.88 4.851674219e+00 1.90 3.688499627e+00 1.92 2.664091316e+00 1.94 1.764457659e+00 1.96 9.770890898e-01 1.98 2.899287362e-01 2.00 -3.078410504e-01 2.02 -8.263868848e-01 2.04 -1.277580092e+00 2.06 -1.668601078e+00 2.08 -1.997430730e+00 2.10 -2.268250745e+00 2.12 -2.495558719e+00 2.14 -2.686283190e+00 2.16 -2.846604110e+00 2.18 -2.982456719e+00 2.20 -3.099042064e+00 2.22 -3.200069000e+00 2.24 -3.288484319e+00 2.26 -3.366270130e+00 2.28 -3.433518526e+00 2.30 -3.488934508e+00 2.32 -3.531749892e+00 2.34 -3.564486597e+00 2.36 -3.589830641e+00 2.38 -3.608631126e+00 2.40 -3.621592591e+00 2.42 -3.629282382e+00 2.44 -3.632172044e+00 2.46 -3.630637479e+00 2.48 -3.624971692e+00 2.50 -3.615399261e+00 2.52 -3.602100570e+00 2.54 -3.585249544e+00 2.56 -3.565072879e+00 2.58 -3.541921770e+00 2.60 -3.516323917e+00 2.62 -3.488953217e+00 2.64 -3.460441533e+00 2.66 -3.431055137e+00 2.68 -3.400639996e+00 2.70 -3.369274387e+00 2.72 -3.337191732e+00 2.74 -3.304606490e+00 2.76 -3.271707665e+00 2.78 -3.238654677e+00 2.80 -3.205571653e+00 2.82 -3.172541374e+00 2.84 -3.139598067e+00 2.86 -3.106721437e+00 2.88 -3.073832178e+00 2.90 -3.040792870e+00 2.92 -3.007416473e+00 2.94 -2.973487201e+00 2.96 -2.938797330e+00 2.98 -2.903201185e+00 3.00 -2.866683859e+00 3.02 -2.829429259e+00 3.04 -2.791859573e+00 3.06 -2.754594271e+00 3.08 -2.718269251e+00 3.10 -2.683185743e+00 3.12 -2.648934198e+00 3.14 -2.614601712e+00 3.16 -2.579815157e+00 3.18 -2.544507829e+00 3.20 -2.508630532e+00 3.22 -2.472138571e+00 3.24 -2.434989767e+00 3.26 -2.397145415e+00 3.28 -2.358570779e+00 3.30 -2.319235670e+00 3.32 -2.279115261e+00 3.34 -2.238190492e+00 3.36 -2.196448870e+00 3.38 -2.153885053e+00 3.40 -2.110501254e+00 3.42 -2.066308276e+00 3.44 -2.021325338e+00 3.46 -1.975581448e+00 3.48 -1.929114803e+00 3.50 -1.881974113e+00 3.52 -1.834217904e+00 3.54 -1.785914999e+00 3.56 -1.737144635e+00 3.58 -1.687994880e+00 3.60 -1.638563594e+00 3.62 -1.588956421e+00 3.64 -1.539285569e+00 3.66 -1.489668613e+00 3.68 -1.440226752e+00 3.70 -1.391081672e+00 3.72 -1.342352803e+00 3.74 -1.294154428e+00 3.76 -1.246593240e+00 3.78 -1.199765088e+00 3.80 -1.153752603e+00 3.82 -1.108623084e+00 3.84 -1.064426419e+00 3.86 -1.021201067e+00 3.88 -9.789758944e-01 3.90 -9.377706101e-01 3.92 -8.975970648e-01 3.94 -8.584517350e-01 3.96 -8.203333383e-01 3.98 -7.832362804e-01 4.00 -7.471562369e-01 4.02 -7.120936268e-01 4.04 -6.780459956e-01 4.06 -6.450254127e-01 4.08 -6.130311675e-01 4.10 -5.821428365e-01 4.12 -5.524631921e-01 4.14 -5.240078030e-01 4.16 -4.968316121e-01 4.18 -4.707472551e-01 4.20 -4.454648915e-01 4.22 -4.208598747e-01 4.24 -3.968051447e-01 4.26 -3.732924673e-01 4.28 -3.504853443e-01 4.30 -3.284422923e-01 4.32 -3.071100513e-01 4.34 -2.864122873e-01 4.36 -2.665963990e-01 4.38 -2.481407944e-01 4.40 -2.311305334e-01 4.42 -2.157673014e-01 4.44 -2.016976952e-01 4.46 -1.882221693e-01 4.48 -1.750724520e-01 4.50 -1.623207675e-01 4.52 -1.499286657e-01 4.54 -1.379614170e-01 4.56 -1.265361139e-01 4.58 -1.159030392e-01 4.60 -1.062784389e-01 4.62 -9.775385274e-02 4.64 -9.033229534e-02 4.66 -8.395479194e-02 4.68 -7.851931798e-02 4.70 -7.389415450e-02 4.72 -6.992742041e-02 4.74 -6.644190131e-02 4.76 -6.325019006e-02 4.78 -6.018284808e-02 4.80 -5.707004854e-02 4.82 -5.375084326e-02 4.84 -5.008431785e-02 4.86 -4.596291037e-02 4.88 -4.132795171e-02 4.90 -3.618628037e-02 4.92 -3.062497014e-02 4.94 -2.481923999e-02 4.96 -1.902749142e-02 4.98 -1.356831398e-02 5.00 -8.777675690e-03 5.02 -4.949277164e-03 5.04 -2.265166068e-03 5.06 -7.275224372e-04 5.08 -1.131699710e-04 5.10 -3.589997450e-06 5.12 -6.733013645e-07 5.14 -7.960452007e-08 5.16 -5.911841807e-10 5.18 0.000000000e+00 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