# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Co-Al # implementation = 2025--Sharifi-H--Cr-Co-Al--LAMMPS--ipr1 # composition = Al2Cr # 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 2025-07-01 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 1.721120740e+02 0.92 1.589463362e+02 0.94 1.467313675e+02 0.96 1.354275607e+02 0.98 1.249881442e+02 1.00 1.153621582e+02 1.02 1.064966814e+02 1.04 9.833847741e+01 1.06 9.083518794e+01 1.08 8.393617678e+01 1.10 7.759310387e+01 1.12 7.176029242e+01 1.14 6.639493897e+01 1.16 6.145720475e+01 1.18 5.691021938e+01 1.20 5.272002074e+01 1.22 4.885544941e+01 1.24 4.528801259e+01 1.26 4.199172822e+01 1.28 3.894295750e+01 1.30 3.612023498e+01 1.32 3.350409811e+01 1.34 3.107692046e+01 1.36 2.882275156e+01 1.38 2.672716463e+01 1.40 2.477711374e+01 1.42 2.296080085e+01 1.44 2.126755278e+01 1.46 1.968770818e+01 1.48 1.821251452e+01 1.50 1.683403462e+01 1.52 1.554506205e+01 1.54 1.433904473e+01 1.56 1.321001634e+01 1.58 1.215253507e+01 1.60 1.116162873e+01 1.62 1.023274609e+01 1.64 9.361713516e+00 1.66 8.544696567e+00 1.68 7.778166005e+00 1.70 7.058867718e+00 1.72 6.383796170e+00 1.74 5.750170960e+00 1.76 5.155416200e+00 1.78 4.597146456e+00 1.80 4.073151869e+00 1.82 3.581376455e+00 1.84 3.119905177e+00 1.86 2.686953104e+00 1.88 2.280855781e+00 1.90 1.900060627e+00 1.92 1.543119223e+00 1.94 1.208680375e+00 1.96 8.954824584e-01 1.98 6.023422983e-01 2.00 3.281480955e-01 2.02 7.185509993e-02 2.04 -1.675211658e-01 2.06 -3.909116168e-01 2.08 -5.991973312e-01 2.10 -7.932125409e-01 2.12 -9.737471708e-01 2.14 -1.141549227e+00 2.16 -1.297327045e+00 2.18 -1.441751412e+00 2.20 -1.575457568e+00 2.22 -1.699047089e+00 2.24 -1.813089670e+00 2.26 -1.918124802e+00 2.28 -2.014663362e+00 2.30 -2.103189110e+00 2.32 -2.184160109e+00 2.34 -2.258010056e+00 2.36 -2.325149558e+00 2.38 -2.385967323e+00 2.40 -2.440831294e+00 2.42 -2.490089726e+00 2.44 -2.534072199e+00 2.46 -2.573089087e+00 2.48 -2.607328785e+00 2.50 -2.636960445e+00 2.52 -2.662879675e+00 2.54 -2.685043805e+00 2.56 -2.703733772e+00 2.58 -2.719208490e+00 2.60 -2.731706585e+00 2.62 -2.741448081e+00 2.64 -2.748637570e+00 2.66 -2.753465134e+00 2.68 -2.756105794e+00 2.70 -2.756720655e+00 2.72 -2.755458033e+00 2.74 -2.752454488e+00 2.76 -2.747835783e+00 2.78 -2.741717771e+00 2.80 -2.734207208e+00 2.82 -2.725402513e+00 2.84 -2.715394463e+00 2.86 -2.704266835e+00 2.88 -2.692097005e+00 2.90 -2.678956493e+00 2.92 -2.664911473e+00 2.94 -2.650023237e+00 2.96 -2.634348630e+00 2.98 -2.617940439e+00 3.00 -2.600847765e+00 3.02 -2.583116354e+00 3.04 -2.564788902e+00 3.06 -2.545905340e+00 3.08 -2.526503087e+00 3.10 -2.506617284e+00 3.12 -2.486281009e+00 3.14 -2.465525464e+00 3.16 -2.444380155e+00 3.18 -2.422873044e+00 3.20 -2.401030693e+00 3.22 -2.378878385e+00 3.24 -2.356440244e+00 3.26 -2.333739327e+00 3.28 -2.310797716e+00 3.30 -2.287636594e+00 3.32 -2.264276315e+00 3.34 -2.240736460e+00 3.36 -2.217035893e+00 3.38 -2.193192804e+00 3.40 -2.169224745e+00 3.42 -2.145148666e+00 3.44 -2.120980945e+00 3.46 -2.096737409e+00 3.48 -2.072433355e+00 3.50 -2.048083571e+00 3.52 -2.023702347e+00 3.54 -1.999303493e+00 3.56 -1.974900345e+00 3.58 -1.950505779e+00 3.60 -1.926132218e+00 3.62 -1.901791640e+00 3.64 -1.877495584e+00 3.66 -1.853255160e+00 3.68 -1.829081052e+00 3.70 -1.804983528e+00 3.72 -1.780972440e+00 3.74 -1.757057238e+00 3.76 -1.733246968e+00 3.78 -1.709550286e+00 3.80 -1.685975458e+00 3.82 -1.662530371e+00 3.84 -1.639222538e+00 3.86 -1.616059105e+00 3.88 -1.593046858e+00 3.90 -1.570192232e+00 3.92 -1.547501315e+00 3.94 -1.524979861e+00 3.96 -1.502633292e+00 3.98 -1.480466709e+00 4.00 -1.458484903e+00 4.02 -1.436692356e+00 4.04 -1.415093255e+00 4.06 -1.393691498e+00 4.08 -1.372490703e+00 4.10 -1.351494216e+00 4.12 -1.330705119e+00 4.14 -1.310126236e+00 4.16 -1.289760149e+00 4.18 -1.269609195e+00 4.20 -1.249675483e+00 4.22 -1.229960897e+00 4.24 -1.210467108e+00 4.26 -1.190329024e+00 4.28 -1.150943730e+00 4.30 -1.022200078e+00 4.32 -6.882446857e-01 4.34 -5.230412789e-01 4.36 -5.102574116e-01 4.38 -4.977537134e-01 4.40 -4.855253531e-01 4.42 -4.735675153e-01 4.44 -4.618754051e-01 4.46 -4.504442520e-01 4.48 -4.392693141e-01 4.50 -4.283458818e-01 4.52 -4.176692809e-01 4.54 -4.072348759e-01 4.56 -3.970380723e-01 4.58 -3.870743196e-01 4.60 -3.773391135e-01 4.62 -3.678279974e-01 4.64 -3.585365650e-01 4.66 -3.494604617e-01 4.68 -3.405953856e-01 4.70 -3.319370895e-01 4.72 -3.234813818e-01 4.74 -3.152241270e-01 4.76 -3.071612475e-01 4.78 -2.992887234e-01 4.80 -2.916025937e-01 4.82 -2.840989566e-01 4.84 -2.767739697e-01 4.86 -2.696238507e-01 4.88 -2.626448772e-01 4.90 -2.558333869e-01 4.92 -2.486406686e-01 4.94 -2.342568158e-01 4.96 -1.951717540e-01 4.98 -1.079544822e-01 5.00 -4.708010073e-24 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 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