# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2005--Lee-B-J-Wirth-B-D-Shim-J-H-et-al--Fe-Cu # implementation = 2005--Lee-B-J--Fe-Cu--LAMMPS--ipr1 # composition = Cu2Fe # 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 4.910238623e+02 0.80 4.580511980e+02 0.82 4.271756681e+02 0.84 3.982686149e+02 0.86 3.712090589e+02 0.88 3.458832502e+02 0.90 3.221842453e+02 0.92 3.000115089e+02 0.94 2.792705382e+02 0.96 2.598725092e+02 0.98 2.417339432e+02 1.00 2.247763932e+02 1.02 2.089261472e+02 1.04 1.941139499e+02 1.06 1.802747399e+02 1.08 1.673474022e+02 1.10 1.552745350e+02 1.12 1.440022300e+02 1.14 1.334798656e+02 1.16 1.236599121e+02 1.18 1.144977476e+02 1.20 1.059514856e+02 1.22 9.798181196e+01 1.24 9.055183130e+01 1.26 8.362692273e+01 1.28 7.717460377e+01 1.30 7.116440218e+01 1.32 6.556773542e+01 1.34 6.035779698e+01 1.36 5.550944958e+01 1.38 5.099912440e+01 1.40 4.680472643e+01 1.42 4.290554525e+01 1.44 3.928217112e+01 1.46 3.591641601e+01 1.48 3.279123925e+01 1.50 2.989067764e+01 1.52 2.719977966e+01 1.54 2.470454355e+01 1.56 2.239185913e+01 1.58 2.024945305e+01 1.60 1.826583728e+01 1.62 1.643026070e+01 1.64 1.473266359e+01 1.66 1.316363478e+01 1.68 1.171437149e+01 1.70 1.037664144e+01 1.72 9.142747351e+00 1.74 8.005493525e+00 1.76 6.958154468e+00 1.78 5.994445392e+00 1.80 5.108494535e+00 1.82 4.294817122e+00 1.84 3.548290949e+00 1.86 2.864133419e+00 1.88 2.237880013e+00 1.90 1.665364054e+00 1.92 1.142697722e+00 1.94 6.662542400e-01 1.96 2.326511406e-01 1.98 -1.612654133e-01 2.00 -5.184353626e-01 2.02 -8.415985485e-01 2.04 -1.133307677e+00 2.06 -1.395940452e+00 2.08 -1.631710978e+00 2.10 -1.842680423e+00 2.12 -2.030767037e+00 2.14 -2.197755529e+00 2.16 -2.345305850e+00 2.18 -2.474961439e+00 2.20 -2.588156926e+00 2.22 -2.686225367e+00 2.24 -2.770404999e+00 2.26 -2.841845586e+00 2.28 -2.901614341e+00 2.30 -2.950701480e+00 2.32 -2.990025417e+00 2.34 -3.020437619e+00 2.36 -3.042727155e+00 2.38 -3.057624947e+00 2.40 -3.065806833e+00 2.42 -3.067855876e+00 2.44 -3.064241019e+00 2.46 -3.055781258e+00 2.48 -3.042920187e+00 2.50 -3.026037170e+00 2.52 -3.005553967e+00 2.54 -2.981859576e+00 2.56 -2.955312545e+00 2.58 -2.926243114e+00 2.60 -2.894955226e+00 2.62 -2.861728392e+00 2.64 -2.826819438e+00 2.66 -2.790464121e+00 2.68 -2.752878648e+00 2.70 -2.714261081e+00 2.72 -2.674792643e+00 2.74 -2.634638942e+00 2.76 -2.593951095e+00 2.78 -2.552866785e+00 2.80 -2.511511234e+00 2.82 -2.469998105e+00 2.84 -2.428430344e+00 2.86 -2.386900950e+00 2.88 -2.345493695e+00 2.90 -2.304283783e+00 2.92 -2.263338460e+00 2.94 -2.222717576e+00 2.96 -2.182474095e+00 2.98 -2.142654571e+00 3.00 -2.103299581e+00 3.02 -2.064444111e+00 3.04 -2.026117922e+00 3.06 -1.988345870e+00 3.08 -1.951148206e+00 3.10 -1.914540835e+00 3.12 -1.878535565e+00 3.14 -1.843140319e+00 3.16 -1.808359336e+00 3.18 -1.774193352e+00 3.20 -1.740639763e+00 3.22 -1.707692787e+00 3.24 -1.675343607e+00 3.26 -1.643580528e+00 3.28 -1.612389119e+00 3.30 -1.581752375e+00 3.32 -1.551650887e+00 3.34 -1.522063028e+00 3.36 -1.492965172e+00 3.38 -1.464331780e+00 3.40 -1.435212362e+00 3.42 -1.396758046e+00 3.44 -1.326312124e+00 3.46 -1.207164599e+00 3.48 -1.172079130e+00 3.50 -1.144534737e+00 3.52 -1.117295043e+00 3.54 -1.090371706e+00 3.56 -1.063774858e+00 3.58 -1.037513034e+00 3.60 -1.011593180e+00 3.62 -9.860207210e-01 3.64 -9.607996886e-01 3.66 -9.359328762e-01 3.68 -9.114220262e-01 3.70 -8.872680255e-01 3.72 -8.634711013e-01 3.74 -8.400310105e-01 3.76 -8.169472138e-01 3.78 -7.942190332e-01 3.80 -7.718457905e-01 3.82 -7.498269269e-01 3.84 -7.281621054e-01 3.86 -7.068512976e-01 3.88 -6.858948571e-01 3.90 -6.652935805e-01 3.92 -6.436534101e-01 3.94 -6.035291814e-01 3.96 -5.000395618e-01 3.98 -2.741349717e-01 4.00 -1.152201834e-22 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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