# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti # implementation = 2025--Sharifi-H--Fe-Ti--LAMMPS--ipr1 # composition = FeTi2 # 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 2.033834753e+02 0.92 1.975638904e+02 0.94 1.910766511e+02 0.96 1.840878444e+02 0.98 1.766919260e+02 1.00 1.689851965e+02 1.02 1.610614530e+02 1.04 1.530090107e+02 1.06 1.449088116e+02 1.08 1.368333419e+02 1.10 1.288461556e+02 1.12 1.210018327e+02 1.14 1.133462432e+02 1.16 1.059170235e+02 1.18 9.874418378e+01 1.20 9.185079215e+01 1.22 8.525369442e+01 1.24 7.896423510e+01 1.26 7.298896045e+01 1.28 6.733028746e+01 1.30 6.198712785e+01 1.32 5.695546307e+01 1.34 5.222886601e+01 1.36 4.779896927e+01 1.38 4.365588143e+01 1.40 3.978855276e+01 1.42 3.618509386e+01 1.44 3.283305023e+01 1.46 2.971963642e+01 1.48 2.683193388e+01 1.50 2.415705569e+01 1.52 2.168228259e+01 1.54 1.939517286e+01 1.56 1.728364933e+01 1.58 1.533606690e+01 1.60 1.354126270e+01 1.62 1.188859181e+01 1.64 1.036795060e+01 1.66 8.969789490e+00 1.68 7.685117162e+00 1.70 6.505497582e+00 1.72 5.423041138e+00 1.74 4.430391311e+00 1.76 3.520707281e+00 1.78 2.687638975e+00 1.80 1.925295554e+00 1.82 1.228216323e+00 1.84 5.913437199e-01 1.86 9.997744566e-03 1.88 -5.201484254e-01 1.90 -1.003091478e+00 1.92 -1.442519858e+00 1.94 -1.841834534e+00 1.96 -2.204168607e+00 1.98 -2.532405938e+00 2.00 -2.829198759e+00 2.02 -3.096986610e+00 2.04 -3.338019462e+00 2.06 -3.554374803e+00 2.08 -3.747969103e+00 2.10 -3.920557286e+00 2.12 -4.073755246e+00 2.14 -4.209058375e+00 2.16 -4.327850599e+00 2.18 -4.431412653e+00 2.20 -4.520929745e+00 2.22 -4.597498652e+00 2.24 -4.662134257e+00 2.26 -4.715775619e+00 2.28 -4.759291582e+00 2.30 -4.793485948e+00 2.32 -4.819107655e+00 2.34 -4.836880139e+00 2.36 -4.847480259e+00 2.38 -4.851529542e+00 2.40 -4.849598528e+00 2.42 -4.842210801e+00 2.44 -4.829846708e+00 2.46 -4.812946933e+00 2.48 -4.791926778e+00 2.50 -4.767167411e+00 2.52 -4.738947712e+00 2.54 -4.707617346e+00 2.56 -4.673494737e+00 2.58 -4.636894765e+00 2.60 -4.598100724e+00 2.62 -4.557366280e+00 2.64 -4.514918174e+00 2.66 -4.470958690e+00 2.68 -4.425667922e+00 2.70 -4.379205843e+00 2.72 -4.331714205e+00 2.74 -4.283318271e+00 2.76 -4.234128397e+00 2.78 -4.184241473e+00 2.80 -4.133742236e+00 2.82 -4.082704454e+00 2.84 -4.031192003e+00 2.86 -3.979259848e+00 2.88 -3.926954923e+00 2.90 -3.874316940e+00 2.92 -3.821379127e+00 2.94 -3.768168899e+00 2.96 -3.714708484e+00 2.98 -3.661015493e+00 3.00 -3.607103447e+00 3.02 -3.552963769e+00 3.04 -3.498354973e+00 3.06 -3.443134407e+00 3.08 -3.388357288e+00 3.10 -3.333396510e+00 3.12 -3.278236656e+00 3.14 -3.222874803e+00 3.16 -3.167307114e+00 3.18 -3.111529147e+00 3.20 -3.055536159e+00 3.22 -2.999323402e+00 3.24 -2.942886417e+00 3.26 -2.886221325e+00 3.28 -2.829325120e+00 3.30 -2.772195971e+00 3.32 -2.714833521e+00 3.34 -2.657239205e+00 3.36 -2.599416576e+00 3.38 -2.541371648e+00 3.40 -2.483113260e+00 3.42 -2.424653453e+00 3.44 -2.366007871e+00 3.46 -2.307196169e+00 3.48 -2.248242437e+00 3.50 -2.189175614e+00 3.52 -2.130029902e+00 3.54 -2.070845146e+00 3.56 -2.011667181e+00 3.58 -1.952548124e+00 3.60 -1.893546593e+00 3.62 -1.834727834e+00 3.64 -1.776163739e+00 3.66 -1.717932734e+00 3.68 -1.660119511e+00 3.70 -1.602814592e+00 3.72 -1.546113706e+00 3.74 -1.490116963e+00 3.76 -1.434927829e+00 3.78 -1.380651887e+00 3.80 -1.327395431e+00 3.82 -1.275263892e+00 3.84 -1.224360159e+00 3.86 -1.174782851e+00 3.88 -1.126624599e+00 3.90 -1.079970414e+00 3.92 -1.034896219e+00 3.94 -9.914675980e-01 3.96 -9.497388190e-01 3.98 -9.097521608e-01 4.00 -8.715375566e-01 4.02 -8.351125469e-01 4.04 -8.004825158e-01 4.06 -7.676411729e-01 4.08 -7.365712340e-01 4.10 -7.072452517e-01 4.12 -6.796265470e-01 4.14 -6.536702000e-01 4.16 -6.293240639e-01 4.18 -6.065297755e-01 4.20 -5.852237429e-01 4.22 -5.653380982e-01 4.24 -5.468016064e-01 4.26 -5.288798871e-01 4.28 -4.990333993e-01 4.30 -4.324809053e-01 4.32 -3.377215994e-01 4.34 -3.024295722e-01 4.36 -2.908349990e-01 4.38 -2.794494043e-01 4.40 -2.682712320e-01 4.42 -2.572989975e-01 4.44 -2.465312474e-01 4.46 -2.359665331e-01 4.48 -2.256033939e-01 4.50 -2.154403463e-01 4.52 -2.054758776e-01 4.54 -1.957084413e-01 4.56 -1.861364547e-01 4.58 -1.767582980e-01 4.60 -1.675723136e-01 4.62 -1.585768064e-01 4.64 -1.497700445e-01 4.66 -1.411502598e-01 4.68 -1.327156497e-01 4.70 -1.244643779e-01 4.72 -1.163945762e-01 4.74 -1.085043458e-01 4.76 -1.007917590e-01 4.78 -9.325486050e-02 4.80 -8.589166947e-02 4.82 -7.870018079e-02 4.84 -7.167836679e-02 4.86 -6.482417890e-02 4.88 -5.813554921e-02 4.90 -5.161039208e-02 4.92 -4.523293980e-02 4.94 -3.904452224e-02 4.96 -3.324639463e-02 4.98 -2.353565254e-02 5.00 -2.881930613e-22 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