# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = Cr2Fe # 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 nan 0.80 nan 0.82 nan 0.84 6.621930376e+02 0.86 6.143908914e+02 0.88 5.698533005e+02 0.90 5.283661637e+02 0.92 4.897289548e+02 0.94 4.537539056e+02 0.96 4.202652118e+02 0.98 3.890982660e+02 1.00 3.600989674e+02 1.02 3.331230734e+02 1.04 3.080355906e+02 1.06 2.847102007e+02 1.08 2.630287028e+02 1.10 2.428805093e+02 1.12 2.241622015e+02 1.14 2.067770801e+02 1.16 1.906347416e+02 1.18 1.756506804e+02 1.20 1.617459163e+02 1.22 1.488466443e+02 1.24 1.368839224e+02 1.26 1.257933723e+02 1.28 1.155148542e+02 1.30 1.059921946e+02 1.32 9.717293568e+01 1.34 8.900809886e+01 1.36 8.145196375e+01 1.38 7.446186007e+01 1.40 6.799797245e+01 1.42 6.202315183e+01 1.44 5.650271652e+01 1.46 5.140432216e+01 1.48 4.669782508e+01 1.50 4.235513779e+01 1.52 3.835009372e+01 1.54 3.465832061e+01 1.56 3.125712200e+01 1.58 2.812536635e+01 1.60 2.524338333e+01 1.62 2.259286677e+01 1.64 2.015679291e+01 1.66 1.791936092e+01 1.68 1.586587646e+01 1.70 1.398266753e+01 1.72 1.225701721e+01 1.74 1.067710047e+01 1.76 9.231925100e+00 1.78 7.911276277e+00 1.80 6.705664690e+00 1.82 5.606277951e+00 1.84 4.604935117e+00 1.86 3.694044112e+00 1.88 2.866561007e+00 1.90 2.115927503e+00 1.92 1.436039268e+00 1.94 8.212468547e-01 1.96 2.663253888e-01 1.98 -2.335555259e-01 2.00 -6.828598441e-01 2.02 -1.085711189e+00 2.04 -1.445917165e+00 2.06 -1.766991981e+00 2.08 -2.052177521e+00 2.10 -2.304462936e+00 2.12 -2.526602883e+00 2.14 -2.721134486e+00 2.16 -2.890393110e+00 2.18 -3.036517543e+00 2.20 -3.161434547e+00 2.22 -3.266909405e+00 2.24 -3.354569964e+00 2.26 -3.425913424e+00 2.28 -3.482318798e+00 2.30 -3.525054757e+00 2.32 -3.555286419e+00 2.34 -3.574083441e+00 2.36 -3.582427170e+00 2.38 -3.581217439e+00 2.40 -3.571279086e+00 2.42 -3.553368231e+00 2.44 -3.528178370e+00 2.46 -3.496346347e+00 2.48 -3.458458231e+00 2.50 -3.415053002e+00 2.52 -3.366602831e+00 2.54 -3.313532389e+00 2.56 -3.256246407e+00 2.58 -3.195135112e+00 2.60 -3.130579157e+00 2.62 -3.062954410e+00 2.64 -2.992636452e+00 2.66 -2.920004572e+00 2.68 -2.845445015e+00 2.70 -2.769353160e+00 2.72 -2.692119626e+00 2.74 -2.614077363e+00 2.76 -2.535745227e+00 2.78 -2.457664340e+00 2.80 -2.380137557e+00 2.82 -2.303573353e+00 2.84 -2.228359240e+00 2.86 -2.154851961e+00 2.88 -2.083367805e+00 2.90 -2.014173852e+00 2.92 -1.947480959e+00 2.94 -1.883439154e+00 2.96 -1.822135920e+00 2.98 -1.763597563e+00 3.00 -1.707793551e+00 3.02 -1.654643466e+00 3.04 -1.604025929e+00 3.06 -1.555788767e+00 3.08 -1.509759587e+00 3.10 -1.465756008e+00 3.12 -1.423594879e+00 3.14 -1.383099995e+00 3.16 -1.344108006e+00 3.18 -1.306472430e+00 3.20 -1.270065818e+00 3.22 -1.234780305e+00 3.24 -1.200526832e+00 3.26 -1.167233421e+00 3.28 -1.134842849e+00 3.30 -1.103310060e+00 3.32 -1.072599590e+00 3.34 -1.042683205e+00 3.36 -1.013537876e+00 3.38 -9.851441421e-01 3.40 -9.574848658e-01 3.42 -9.305443376e-01 3.44 -9.043076687e-01 3.46 -8.787604068e-01 3.48 -8.538883115e-01 3.50 -8.296772357e-01 3.52 -8.061130756e-01 3.54 -7.831817577e-01 3.56 -7.608692481e-01 3.58 -7.391615696e-01 3.60 -7.180448236e-01 3.62 -6.975052111e-01 3.64 -6.775290527e-01 3.66 -6.581028075e-01 3.68 -6.392130890e-01 3.70 -6.208466794e-01 3.72 -6.029905429e-01 3.74 -5.856318363e-01 3.76 -5.687579185e-01 3.78 -5.523563585e-01 3.80 -5.364149427e-01 3.82 -5.208875184e-01 3.84 -5.027975904e-01 3.86 -4.687677956e-01 3.88 -4.061781970e-01 3.90 -3.587961054e-01 3.92 -3.486583060e-01 3.94 -3.388060498e-01 3.96 -3.292314683e-01 3.98 -3.199268743e-01 4.00 -3.108847614e-01 4.02 -3.020978043e-01 4.04 -2.935588570e-01 4.06 -2.852609518e-01 4.08 -2.771972977e-01 4.10 -2.693612785e-01 4.12 -2.617464502e-01 4.14 -2.543465392e-01 4.16 -2.471554391e-01 4.18 -2.401672083e-01 4.20 -2.333760670e-01 4.22 -2.267763941e-01 4.24 -2.203627241e-01 4.26 -2.141297441e-01 4.28 -2.080722902e-01 4.30 -2.021853446e-01 4.32 -1.964640318e-01 4.34 -1.909036157e-01 4.36 -1.854994960e-01 4.38 -1.802472047e-01 4.40 -1.751424033e-01 4.42 -1.696493122e-01 4.44 -1.571847249e-01 4.46 -1.224707233e-01 4.48 -5.565570813e-02 4.50 -2.987002658e-23 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