# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al # implementation = 2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1 # composition = AlCr2 # 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 nan 0.86 nan 0.88 nan 0.90 -3.575287772e+02 0.92 -3.333071154e+02 0.94 -3.110030859e+02 0.96 -2.902876372e+02 0.98 -2.713646355e+02 1.00 -2.543079365e+02 1.02 -2.388730045e+02 1.04 -2.246679416e+02 1.06 -2.114307519e+02 1.08 -1.990627521e+02 1.10 -1.874169614e+02 1.12 -1.762716403e+02 1.14 -1.655408534e+02 1.16 -1.552417100e+02 1.18 -1.454892197e+02 1.20 -1.364756852e+02 1.22 -1.282858059e+02 1.24 -1.208372106e+02 1.26 -1.140215272e+02 1.28 -1.077461540e+02 1.30 -1.019491572e+02 1.32 -9.655996084e+01 1.34 -9.148004335e+01 1.36 -8.664888785e+01 1.38 -8.203641331e+01 1.40 -7.760384627e+01 1.42 -7.327863850e+01 1.44 -6.898193613e+01 1.46 -6.463423674e+01 1.48 -6.018690599e+01 1.50 -5.566184043e+01 1.52 -5.112031609e+01 1.54 -4.663302876e+01 1.56 -4.225063632e+01 1.58 -3.800351106e+01 1.60 -3.391093515e+01 1.62 -2.997573916e+01 1.64 -2.621731797e+01 1.66 -2.265807677e+01 1.68 -1.930703538e+01 1.70 -1.617721657e+01 1.72 -1.327984086e+01 1.74 -1.061931803e+01 1.76 -8.209600601e+00 1.78 -6.179001059e+00 1.80 -4.650183715e+00 1.82 -3.506480953e+00 1.84 -2.663334032e+00 1.86 -2.062576038e+00 1.88 -1.657842398e+00 1.90 -1.406648470e+00 1.92 -1.271540375e+00 1.94 -1.222912581e+00 1.96 -1.237256627e+00 1.98 -1.294325498e+00 2.00 -1.377216196e+00 2.02 -1.472241613e+00 2.04 -1.568549791e+00 2.06 -1.662031397e+00 2.08 -1.761969745e+00 2.10 -1.877820236e+00 2.12 -2.013073215e+00 2.14 -2.162076104e+00 2.16 -2.318360948e+00 2.18 -2.475144675e+00 2.20 -2.624762077e+00 2.22 -2.760892562e+00 2.24 -2.880843547e+00 2.26 -2.985331377e+00 2.28 -3.075631681e+00 2.30 -3.152967428e+00 2.32 -3.218655848e+00 2.34 -3.273854182e+00 2.36 -3.319527485e+00 2.38 -3.356464673e+00 2.40 -3.385238870e+00 2.42 -3.406354833e+00 2.44 -3.420497657e+00 2.46 -3.428410135e+00 2.48 -3.430964893e+00 2.50 -3.429040971e+00 2.52 -3.422954296e+00 2.54 -3.412664919e+00 2.56 -3.398101105e+00 2.58 -3.379238239e+00 2.60 -3.356262411e+00 2.62 -3.329437566e+00 2.64 -3.299094448e+00 2.66 -3.265634569e+00 2.68 -3.229388075e+00 2.70 -3.190651016e+00 2.72 -3.149714697e+00 2.74 -3.106789948e+00 2.76 -3.061942415e+00 2.78 -3.015257558e+00 2.80 -2.966862860e+00 2.82 -2.916764165e+00 2.84 -2.864908338e+00 2.86 -2.811185480e+00 2.88 -2.755434083e+00 2.90 -2.697583458e+00 2.92 -2.637848319e+00 2.94 -2.576458615e+00 2.96 -2.513679069e+00 2.98 -2.449900978e+00 3.00 -2.385629593e+00 3.02 -2.321456280e+00 3.04 -2.257943017e+00 3.06 -2.195439294e+00 3.08 -2.134143355e+00 3.10 -2.074232180e+00 3.12 -2.015892395e+00 3.14 -1.959269491e+00 3.16 -1.904464519e+00 3.18 -1.851531597e+00 3.20 -1.800490222e+00 3.22 -1.751270835e+00 3.24 -1.703717032e+00 3.26 -1.657615645e+00 3.28 -1.612704289e+00 3.30 -1.568682337e+00 3.32 -1.525232168e+00 3.34 -1.482048305e+00 3.36 -1.438884699e+00 3.38 -1.395574502e+00 3.40 -1.352044658e+00 3.42 -1.308358126e+00 3.44 -1.264621112e+00 3.46 -1.220943478e+00 3.48 -1.177420120e+00 3.50 -1.134120266e+00 3.52 -1.091100267e+00 3.54 -1.048455798e+00 3.56 -1.006280040e+00 3.58 -9.646393890e-01 3.60 -9.235671151e-01 3.62 -8.830890703e-01 3.64 -8.432291530e-01 3.66 -8.040286398e-01 3.68 -7.655325559e-01 3.70 -7.277809366e-01 3.72 -6.908079343e-01 3.74 -6.546390632e-01 3.76 -6.192940133e-01 3.78 -5.847873000e-01 3.80 -5.511284261e-01 3.82 -5.183216970e-01 3.84 -4.863663635e-01 3.86 -4.552587546e-01 3.88 -4.250109918e-01 3.90 -3.956424817e-01 3.92 -3.671703975e-01 3.94 -3.396064956e-01 3.96 -3.129553166e-01 3.98 -2.872190042e-01 4.00 -2.623982028e-01 4.02 -2.384920150e-01 4.04 -2.154990021e-01 4.06 -1.934164380e-01 4.08 -1.722405423e-01 4.10 -1.519664053e-01 4.12 -1.325884918e-01 4.14 -1.139152822e-01 4.16 -9.505267413e-02 4.18 -7.523820577e-02 4.20 -5.419943520e-02 4.22 -3.209389238e-02 4.24 -9.286755545e-03 4.26 1.370642921e-02 4.28 3.628396679e-02 4.30 5.788089276e-02 4.32 7.797959429e-02 4.34 9.612380578e-02 4.36 1.119384739e-01 4.38 1.251422672e-01 4.40 1.355547245e-01 4.42 1.430985126e-01 4.44 1.477966892e-01 4.46 1.497674722e-01 4.48 1.492157803e-01 4.50 1.464225464e-01 4.52 1.417286919e-01 4.54 1.354901242e-01 4.56 1.280548881e-01 4.58 1.197789188e-01 4.60 1.110175153e-01 4.62 1.021107635e-01 4.64 9.336939945e-02 4.66 8.506152465e-02 4.68 7.740233964e-02 4.70 7.054716411e-02 4.72 6.458693081e-02 4.74 5.955492324e-02 4.76 5.543778385e-02 4.78 5.219414375e-02 4.80 4.976131861e-02 4.82 4.804822655e-02 4.84 4.695642203e-02 4.86 4.638955539e-02 4.88 4.625693799e-02 4.90 4.647532838e-02 4.92 4.696880963e-02 4.94 4.766831870e-02 4.96 4.850960437e-02 4.98 4.943242543e-02 5.00 5.037943781e-02 5.02 5.128977232e-02 5.04 5.208517772e-02 5.06 5.269737436e-02 5.08 5.307141962e-02 5.10 5.316142054e-02 5.12 5.293091138e-02 5.14 5.235312014e-02 5.16 5.141125163e-02 5.18 5.009891612e-02 5.20 4.842033098e-02 5.22 4.639163835e-02 5.24 4.404302608e-02 5.26 4.141278752e-02 5.28 3.854584902e-02 5.30 3.549377314e-02 5.32 3.231385106e-02 5.34 2.906764214e-02 5.36 2.581865737e-02 5.38 2.262958677e-02 5.40 1.955920094e-02 5.42 1.665944685e-02 5.44 1.397310962e-02 5.46 1.153237549e-02 5.48 9.358439378e-03 5.50 7.462083569e-03 5.52 5.845109619e-03 5.54 4.497809961e-03 5.56 3.395515340e-03 5.58 2.509662205e-03 5.60 1.810768107e-03 5.62 1.270246853e-03 5.64 8.613226502e-04 5.66 5.597530350e-04 5.68 3.442312140e-04 5.70 1.963656039e-04 5.72 1.004614089e-04 5.74 4.331251835e-05 5.76 1.378081044e-05 5.78 2.186440666e-06 5.80 6.353370518e-09 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