# 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 = Fe2Pd # 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 1.529045792e+03 0.90 1.383295356e+03 0.92 1.252092195e+03 0.94 1.134304928e+03 0.96 1.028753506e+03 0.98 9.341831339e+02 1.00 8.493570350e+02 1.02 7.731985884e+02 1.04 7.048425147e+02 1.06 6.434727390e+02 1.08 5.882511033e+02 1.10 5.383021459e+02 1.12 4.928955003e+02 1.14 4.515557039e+02 1.16 4.137629538e+02 1.18 3.790701107e+02 1.20 3.471747485e+02 1.22 3.178378454e+02 1.24 2.908634747e+02 1.26 2.660670894e+02 1.28 2.432834412e+02 1.30 2.224643176e+02 1.32 2.034251127e+02 1.34 1.859520565e+02 1.36 1.698537151e+02 1.38 1.549731097e+02 1.40 1.412215598e+02 1.42 1.285371939e+02 1.44 1.168700268e+02 1.46 1.061789006e+02 1.48 9.641989689e+01 1.50 8.748409921e+01 1.52 7.922658135e+01 1.54 7.151329692e+01 1.56 6.426945319e+01 1.58 5.748357157e+01 1.60 5.116134349e+01 1.62 4.530227461e+01 1.64 3.988841302e+01 1.66 3.490247851e+01 1.68 3.032929299e+01 1.70 2.615659931e+01 1.72 2.237037005e+01 1.74 1.895314309e+01 1.76 1.588540182e+01 1.78 1.314569493e+01 1.80 1.071124331e+01 1.82 8.557658186e+00 1.84 6.659712932e+00 1.86 4.993983748e+00 1.88 3.537893951e+00 1.90 2.271185548e+00 1.92 1.174963019e+00 1.94 2.356139590e-01 1.96 -5.581433069e-01 1.98 -1.217559779e+00 2.00 -1.753810776e+00 2.02 -2.177806761e+00 2.04 -2.500828418e+00 2.06 -2.736087619e+00 2.08 -2.897459488e+00 2.10 -2.998861405e+00 2.12 -3.053610900e+00 2.14 -3.073761444e+00 2.16 -3.070969356e+00 2.18 -3.056448474e+00 2.20 -3.039756575e+00 2.22 -3.027886568e+00 2.24 -3.021697254e+00 2.26 -3.020476621e+00 2.28 -3.023478900e+00 2.30 -3.029937592e+00 2.32 -3.039065507e+00 2.34 -3.050054795e+00 2.36 -3.062022642e+00 2.38 -3.073338065e+00 2.40 -3.081837519e+00 2.42 -3.085499794e+00 2.44 -3.083076085e+00 2.46 -3.075211735e+00 2.48 -3.062990275e+00 2.50 -3.047475322e+00 2.52 -3.029722085e+00 2.54 -3.011095983e+00 2.56 -2.993309770e+00 2.58 -2.978081533e+00 2.60 -2.967116305e+00 2.62 -2.961679740e+00 2.64 -2.961288488e+00 2.66 -2.964575468e+00 2.68 -2.969874563e+00 2.70 -2.975532008e+00 2.72 -2.979889600e+00 2.74 -2.981282235e+00 2.76 -2.978038368e+00 2.78 -2.968508483e+00 2.80 -2.951097456e+00 2.82 -2.924582303e+00 2.84 -2.889215010e+00 2.86 -2.845612534e+00 2.88 -2.794513721e+00 2.90 -2.737027432e+00 2.92 -2.674330925e+00 2.94 -2.607597367e+00 2.96 -2.537995586e+00 2.98 -2.466690223e+00 3.00 -2.394841852e+00 3.02 -2.323456889e+00 3.04 -2.252937094e+00 3.06 -2.183530227e+00 3.08 -2.115470700e+00 3.10 -2.048936557e+00 3.12 -1.984046904e+00 3.14 -1.920884532e+00 3.16 -1.859529077e+00 3.18 -1.800058088e+00 3.20 -1.742546981e+00 3.22 -1.687068989e+00 3.24 -1.633695105e+00 3.26 -1.582494019e+00 3.28 -1.533532055e+00 3.30 -1.486873094e+00 3.32 -1.442578506e+00 3.34 -1.400667009e+00 3.36 -1.360999994e+00 3.38 -1.323400051e+00 3.40 -1.287706395e+00 3.42 -1.253770368e+00 3.44 -1.221440616e+00 3.46 -1.190562568e+00 3.48 -1.160978301e+00 3.50 -1.132526382e+00 3.52 -1.105041694e+00 3.54 -1.078355235e+00 3.56 -1.052296556e+00 3.58 -1.026764879e+00 3.60 -1.001738510e+00 3.62 -9.771996129e-01 3.64 -9.531301282e-01 3.66 -9.295117888e-01 3.68 -9.063261630e-01 3.70 -8.835547006e-01 3.72 -8.611788283e-01 3.74 -8.391800195e-01 3.76 -8.175372799e-01 3.78 -7.962167440e-01 3.80 -7.752042365e-01 3.82 -7.546974965e-01 3.84 -7.345728944e-01 3.86 -7.143297415e-01 3.88 -6.938302485e-01 3.90 -6.733017368e-01 3.92 -6.531502759e-01 3.94 -6.335579314e-01 3.96 -6.145615431e-01 3.98 -5.961269682e-01 4.00 -5.781919479e-01 4.02 -5.606881751e-01 4.04 -5.435505748e-01 4.06 -5.267193910e-01 4.08 -5.101389663e-01 4.10 -4.937558962e-01 4.12 -4.775278095e-01 4.14 -4.614514220e-01 4.16 -4.455331185e-01 4.18 -4.297806337e-01 4.20 -4.141996487e-01 4.22 -3.987985369e-01 4.24 -3.835828451e-01 4.26 -3.685615115e-01 4.28 -3.537368380e-01 4.30 -3.391175820e-01 4.32 -3.246977574e-01 4.34 -3.104955697e-01 4.36 -2.964947944e-01 4.38 -2.827045535e-01 4.40 -2.691691313e-01 4.42 -2.555589010e-01 4.44 -2.421016312e-01 4.46 -2.293233703e-01 4.48 -2.176068516e-01 4.50 -2.072724133e-01 4.52 -1.970238835e-01 4.54 -1.857707026e-01 4.56 -1.729697253e-01 4.58 -1.584762179e-01 4.60 -1.423517887e-01 4.62 -1.253568798e-01 4.64 -1.085328267e-01 4.66 -9.256108736e-02 4.68 -7.785199184e-02 4.70 -6.461985875e-02 4.72 -5.294203999e-02 4.74 -4.280417306e-02 4.76 -3.413363486e-02 4.78 -2.682374869e-02 4.80 -2.075065811e-02 4.82 -1.578450398e-02 4.84 -1.179629061e-02 4.86 -8.661597377e-03 4.88 -6.262083496e-03 4.90 -4.485545911e-03 4.92 -3.225123172e-03 4.94 -2.378092273e-03 4.96 -1.844580127e-03 4.98 -1.526407022e-03 5.00 -1.326195777e-03 5.02 -1.162584875e-03 5.04 -1.017307098e-03 5.06 -8.878626541e-04 5.08 -7.717515432e-04 5.10 -6.666666667e-04 5.12 -5.715833333e-04 5.14 -4.860000000e-04 5.16 -4.094166667e-04 5.18 -3.413333333e-04 5.20 -2.812500000e-04 5.22 -2.286666667e-04 5.24 -1.830833333e-04 5.26 -1.440000000e-04 5.28 -1.109166667e-04 5.30 -8.333333333e-05 5.32 -6.075000000e-05 5.34 -4.266666667e-05 5.36 -2.858333333e-05 5.38 -1.800000000e-05 5.40 -1.041666667e-05 5.42 -5.333333333e-06 5.44 -2.250000000e-06 5.46 -6.666666668e-07 5.48 -8.333333340e-08 5.50 -7.909462387e-12 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