# 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 = 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 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 6.009337028e+03 0.90 5.381475995e+03 0.92 4.803954627e+03 0.94 4.273164296e+03 0.96 3.786258027e+03 0.98 3.340776252e+03 1.00 2.934093738e+03 1.02 2.564140669e+03 1.04 2.228706045e+03 1.06 1.925102352e+03 1.08 1.650208338e+03 1.10 1.399901829e+03 1.12 1.171277061e+03 1.14 9.805403548e+02 1.16 8.257013595e+02 1.18 6.989643317e+02 1.20 5.943872967e+02 1.22 5.075832995e+02 1.24 4.352227080e+02 1.26 3.746732771e+02 1.28 3.238301349e+02 1.30 2.809986993e+02 1.32 2.448499948e+02 1.34 2.143394445e+02 1.36 1.886174046e+02 1.38 1.667565609e+02 1.40 1.478844867e+02 1.42 1.315029791e+02 1.44 1.172455033e+02 1.46 1.047980498e+02 1.48 9.389385424e+01 1.50 8.430547525e+01 1.52 7.583764316e+01 1.54 6.832323409e+01 1.56 6.163407202e+01 1.58 5.566884898e+01 1.60 5.034003559e+01 1.62 4.557168574e+01 1.64 4.129992920e+01 1.66 3.746551314e+01 1.68 3.401289412e+01 1.70 3.089207439e+01 1.72 2.805741518e+01 1.74 2.546645798e+01 1.76 2.307989973e+01 1.78 2.086109537e+01 1.80 1.877512210e+01 1.82 1.679208583e+01 1.84 1.489916549e+01 1.86 1.309352210e+01 1.88 1.137589769e+01 1.90 9.746274723e+00 1.92 8.203534671e+00 1.94 6.748007331e+00 1.96 5.381010108e+00 1.98 4.104467084e+00 2.00 2.920503449e+00 2.02 1.831518472e+00 2.04 8.436382922e-01 2.06 -3.535306100e-02 2.08 -7.983894795e-01 2.10 -1.439163306e+00 2.12 -1.955281132e+00 2.14 -2.357525509e+00 2.16 -2.660240446e+00 2.18 -2.879383924e+00 2.20 -3.030606617e+00 2.22 -3.129116898e+00 2.24 -3.190118424e+00 2.26 -3.228821069e+00 2.28 -3.260466040e+00 2.30 -3.297259255e+00 2.32 -3.339240657e+00 2.34 -3.383389074e+00 2.36 -3.426545594e+00 2.38 -3.465513391e+00 2.40 -3.497089973e+00 2.42 -3.518832760e+00 2.44 -3.531534593e+00 2.46 -3.536793177e+00 2.48 -3.536200820e+00 2.50 -3.531344737e+00 2.52 -3.523572546e+00 2.54 -3.513288363e+00 2.56 -3.500629200e+00 2.58 -3.485555714e+00 2.60 -3.467914000e+00 2.62 -3.447673254e+00 2.64 -3.424966557e+00 2.66 -3.399925502e+00 2.68 -3.372674719e+00 2.70 -3.343345900e+00 2.72 -3.312073720e+00 2.74 -3.278994061e+00 2.76 -3.244243342e+00 2.78 -3.207957390e+00 2.80 -3.170271366e+00 2.82 -3.131357885e+00 2.84 -3.091541535e+00 2.86 -3.051184152e+00 2.88 -3.010617110e+00 2.90 -2.970086438e+00 2.92 -2.929800118e+00 2.94 -2.889894218e+00 2.96 -2.850488863e+00 2.98 -2.811701713e+00 3.00 -2.773648506e+00 3.02 -2.736443087e+00 3.04 -2.700197255e+00 3.06 -2.665020599e+00 3.08 -2.630972722e+00 3.10 -2.597920250e+00 3.12 -2.565679433e+00 3.14 -2.534068043e+00 3.16 -2.502929772e+00 3.18 -2.472117848e+00 3.20 -2.441516406e+00 3.22 -2.411052601e+00 3.24 -2.380656680e+00 3.26 -2.350259027e+00 3.28 -2.319790165e+00 3.30 -2.289180759e+00 3.32 -2.258361614e+00 3.34 -2.227258161e+00 3.36 -2.195783178e+00 3.38 -2.163851267e+00 3.40 -2.131377267e+00 3.42 -2.098276167e+00 3.44 -2.064463104e+00 3.46 -2.029853368e+00 3.48 -1.994362398e+00 3.50 -1.957905788e+00 3.52 -1.920399284e+00 3.54 -1.881758791e+00 3.56 -1.841900369e+00 3.58 -1.800740234e+00 3.60 -1.758249246e+00 3.62 -1.714616337e+00 3.64 -1.670085084e+00 3.66 -1.624899223e+00 3.68 -1.579302659e+00 3.70 -1.533539466e+00 3.72 -1.487853844e+00 3.74 -1.442489152e+00 3.76 -1.397687480e+00 3.78 -1.353691018e+00 3.80 -1.310742086e+00 3.82 -1.269083198e+00 3.84 -1.228957038e+00 3.86 -1.190548166e+00 3.88 -1.153808254e+00 3.90 -1.118630872e+00 3.92 -1.084909736e+00 3.94 -1.052538714e+00 3.96 -1.021411796e+00 3.98 -9.914230937e-01 4.00 -9.624668192e-01 4.02 -9.344372510e-01 4.04 -9.072288124e-01 4.06 -8.807360038e-01 4.08 -8.548530830e-01 4.10 -8.294742295e-01 4.12 -8.045118675e-01 4.14 -7.799487507e-01 4.16 -7.557863332e-01 4.18 -7.320265117e-01 4.20 -7.086682619e-01 4.22 -6.857143928e-01 4.24 -6.631609100e-01 4.26 -6.410094422e-01 4.28 -6.192573583e-01 4.30 -5.978945232e-01 4.32 -5.769323223e-01 4.34 -5.563383992e-01 4.36 -5.361089697e-01 4.38 -5.162687741e-01 4.40 -4.966335232e-01 4.42 -4.770263351e-01 4.44 -4.578895541e-01 4.46 -4.395260690e-01 4.48 -4.221600985e-01 4.50 -4.060679071e-01 4.52 -3.902446364e-01 4.54 -3.737817047e-01 4.56 -3.561197208e-01 4.58 -3.370243881e-01 4.60 -3.164003738e-01 4.62 -2.941446724e-01 4.64 -2.711228663e-01 4.66 -2.484318608e-01 4.68 -2.269582309e-01 4.70 -2.067030423e-01 4.72 -1.870727308e-01 4.74 -1.677469173e-01 4.76 -1.486127788e-01 4.78 -1.296757727e-01 4.80 -1.111763772e-01 4.82 -9.374243565e-02 4.84 -7.778750301e-02 4.86 -6.352618841e-02 4.88 -5.103227848e-02 4.90 -4.028335446e-02 4.92 -3.119430141e-02 4.94 -2.364181164e-02 4.96 -1.748170802e-02 4.98 -1.256065656e-02 5.00 -8.723600391e-03 5.02 -5.818031060e-03 5.04 -3.696015515e-03 5.06 -2.214720285e-03 5.08 -1.236016959e-03 5.10 -6.256155082e-04 5.12 -2.635901569e-04 5.14 -7.804849582e-05 5.16 -9.753646542e-06 5.18 1.277021295e-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