# 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 = Al2Fe # 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 nan 0.90 -3.979730367e+02 0.92 -3.696063577e+02 0.94 -3.440770039e+02 0.96 -3.210134974e+02 0.98 -3.000034814e+02 1.00 -2.808957352e+02 1.02 -2.635579386e+02 1.04 -2.477039165e+02 1.06 -2.330714034e+02 1.08 -2.195397354e+02 1.10 -2.069632339e+02 1.12 -1.952631038e+02 1.14 -1.843314823e+02 1.16 -1.738752454e+02 1.18 -1.637299064e+02 1.20 -1.539709232e+02 1.22 -1.446505314e+02 1.24 -1.358318011e+02 1.26 -1.278152877e+02 1.28 -1.208147804e+02 1.30 -1.146696763e+02 1.32 -1.090189461e+02 1.34 -1.036037805e+02 1.36 -9.836727467e+01 1.38 -9.329448037e+01 1.40 -8.830917357e+01 1.42 -8.331451739e+01 1.44 -7.825268912e+01 1.46 -7.310251340e+01 1.48 -6.792306008e+01 1.50 -6.287386382e+01 1.52 -5.807395261e+01 1.54 -5.353547816e+01 1.56 -4.922037846e+01 1.58 -4.510663592e+01 1.60 -4.119170313e+01 1.62 -3.746596123e+01 1.64 -3.395500348e+01 1.66 -3.069847207e+01 1.68 -2.771551164e+01 1.70 -2.499820649e+01 1.72 -2.250693752e+01 1.74 -2.018280103e+01 1.76 -1.798064204e+01 1.78 -1.585942620e+01 1.80 -1.377898847e+01 1.82 -1.170310724e+01 1.84 -9.610083108e+00 1.86 -7.512145420e+00 1.88 -5.448067765e+00 1.90 -3.622321534e+00 1.92 -2.273763614e+00 1.94 -1.336907321e+00 1.96 -7.166872424e-01 1.98 -3.280854581e-01 2.00 -1.102212129e-01 2.02 -2.398985210e-02 2.04 -4.076847788e-02 2.06 -1.348691240e-01 2.08 -2.827413992e-01 2.10 -4.643788693e-01 2.12 -6.716010997e-01 2.14 -9.035129699e-01 2.16 -1.150482927e+00 2.18 -1.398362622e+00 2.20 -1.635347381e+00 2.22 -1.852216349e+00 2.24 -2.046505849e+00 2.26 -2.222044232e+00 2.28 -2.382351595e+00 2.30 -2.529637357e+00 2.32 -2.665052969e+00 2.34 -2.789295793e+00 2.36 -2.902668437e+00 2.38 -3.005464661e+00 2.40 -3.097838503e+00 2.42 -3.179829842e+00 2.44 -3.251443121e+00 2.46 -3.312469734e+00 2.48 -3.363324760e+00 2.50 -3.404699077e+00 2.52 -3.437297976e+00 2.54 -3.461564239e+00 2.56 -3.478059804e+00 2.58 -3.487406004e+00 2.60 -3.490232745e+00 2.62 -3.487168451e+00 2.64 -3.478881013e+00 2.66 -3.466169427e+00 2.68 -3.449736446e+00 2.70 -3.430146157e+00 2.72 -3.407799384e+00 2.74 -3.382820672e+00 2.76 -3.354985343e+00 2.78 -3.323886352e+00 2.80 -3.288945386e+00 2.82 -3.249527416e+00 2.84 -3.205185544e+00 2.86 -3.155916581e+00 2.88 -3.102272217e+00 2.90 -3.045328234e+00 2.92 -2.986224247e+00 2.94 -2.926155741e+00 2.96 -2.866215722e+00 2.98 -2.807224780e+00 3.00 -2.749724815e+00 3.02 -2.694024819e+00 3.04 -2.640273156e+00 3.06 -2.588684158e+00 3.08 -2.539582605e+00 3.10 -2.493256299e+00 3.12 -2.450009337e+00 3.14 -2.410110804e+00 3.16 -2.373756889e+00 3.18 -2.341120561e+00 3.20 -2.312009989e+00 3.22 -2.284311325e+00 3.24 -2.255162773e+00 3.26 -2.221787635e+00 3.28 -2.181779328e+00 3.30 -2.133400408e+00 3.32 -2.075795903e+00 3.34 -2.009003073e+00 3.36 -1.933719033e+00 3.38 -1.850906425e+00 3.40 -1.761379230e+00 3.42 -1.665506121e+00 3.44 -1.563170812e+00 3.46 -1.453832666e+00 3.48 -1.336641164e+00 3.50 -1.210556340e+00 3.52 -1.074516947e+00 3.54 -9.279289730e-01 3.56 -7.714969870e-01 3.58 -6.066439941e-01 3.60 -4.349113474e-01 3.62 -2.579736300e-01 3.64 -7.762457776e-02 3.66 1.042449719e-01 3.68 2.856687923e-01 3.70 4.646333112e-01 3.72 6.391905641e-01 3.74 8.074897022e-01 3.76 9.674334584e-01 3.78 1.112129210e+00 3.80 1.233806152e+00 3.82 1.328894660e+00 3.84 1.396915853e+00 3.86 1.439425536e+00 3.88 1.459137694e+00 3.90 1.459257241e+00 3.92 1.443019043e+00 3.94 1.413369570e+00 3.96 1.372773622e+00 3.98 1.323116698e+00 4.00 1.265687232e+00 4.02 1.201214848e+00 4.04 1.129951488e+00 4.06 1.051780073e+00 4.08 9.663249567e-01 4.10 8.730697935e-01 4.12 7.715056175e-01 4.14 6.612459702e-01 4.16 5.421278176e-01 4.18 4.142915972e-01 4.20 2.782424596e-01 4.22 1.348965300e-01 4.24 -1.422215124e-02 4.26 -1.222349408e-01 4.28 -7.313339371e-02 4.30 2.079261814e-01 4.32 7.524313675e-01 4.34 1.559411226e+00 4.36 2.604479306e+00 4.38 3.847320140e+00 4.40 5.237879935e+00 4.42 6.721409703e+00 4.44 8.242418294e+00 4.46 9.747758458e+00 4.48 1.118872891e+01 4.50 1.252239575e+01 4.52 1.371294356e+01 4.54 1.473231025e+01 4.56 1.556023984e+01 4.58 1.618413816e+01 4.60 1.659857803e+01 4.62 1.680468707e+01 4.64 1.680935825e+01 4.66 1.662438591e+01 4.68 1.626555574e+01 4.70 1.575174632e+01 4.72 1.510399021e+01 4.74 1.434465360e+01 4.76 1.349667094e+01 4.78 1.258277754e+01 4.80 1.162493567e+01 4.82 1.064382848e+01 4.84 9.658456397e+00 4.86 8.685821187e+00 4.88 7.740696470e+00 4.90 6.835508125e+00 4.92 5.980290629e+00 4.94 5.182714418e+00 4.96 4.448177714e+00 4.98 3.779960492e+00 5.00 3.179418374e+00 5.02 2.645496057e+00 5.04 2.173440354e+00 5.06 1.758106930e+00 5.08 1.394798221e+00 5.10 1.079215861e+00 5.12 8.074202405e-01 5.14 5.757787437e-01 5.16 3.809167453e-01 5.18 2.196702671e-01 5.20 8.902988117e-02 5.22 -1.390850536e-02 5.24 -9.199302012e-02 5.26 -1.480515566e-01 5.28 -1.849161642e-01 5.30 -2.054271064e-01 5.32 -2.124176839e-01 5.34 -2.086729175e-01 5.36 -1.968682444e-01 5.38 -1.794938856e-01 5.40 -1.587768025e-01 5.42 -1.366138043e-01 5.44 -1.145261991e-01 5.46 -9.364699995e-02 5.48 -7.473657704e-02 5.50 -5.822723387e-02 5.52 -4.428214384e-02 5.54 -3.285798562e-02 5.56 -2.376422937e-02 5.58 -1.672400763e-02 5.60 -1.142398598e-02 5.62 -7.548364315e-03 5.64 -4.800350448e-03 5.66 -2.916964754e-03 5.68 -1.675228536e-03 5.70 -8.933524474e-04 5.72 -4.289580518e-04 5.74 -1.750718646e-04 5.76 -5.322146202e-05 5.78 -8.220303970e-06 5.80 -2.105452670e-08 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