# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = CMn2 # 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 nan 0.86 nan 0.88 nan 0.90 4.168366377e+02 0.92 3.855756463e+02 0.94 3.569893032e+02 0.96 3.308140354e+02 0.98 3.068157203e+02 1.00 2.847861092e+02 1.02 2.645397208e+02 1.04 2.459110379e+02 1.06 2.287520846e+02 1.08 2.129303304e+02 1.10 1.983268714e+02 1.12 1.848348467e+02 1.14 1.723580520e+02 1.16 1.608090788e+02 1.18 1.499846203e+02 1.20 1.397150897e+02 1.22 1.299610111e+02 1.24 1.207032688e+02 1.26 1.119340588e+02 1.28 1.036505662e+02 1.30 9.585087648e+01 1.32 8.853150215e+01 1.34 8.168605535e+01 1.36 7.530470782e+01 1.38 6.937417465e+01 1.40 6.394327482e+01 1.42 6.049331593e+01 1.44 5.852946040e+01 1.46 5.701111833e+01 1.48 5.535740533e+01 1.50 5.328907214e+01 1.52 5.071824839e+01 1.54 4.767140602e+01 1.56 4.423679859e+01 1.58 4.052962115e+01 1.60 3.666985639e+01 1.62 3.276904947e+01 1.64 2.892321530e+01 1.66 2.520986613e+01 1.68 2.168766494e+01 1.70 1.839767396e+01 1.72 1.536547328e+01 1.74 1.260365380e+01 1.76 1.011437202e+01 1.78 7.891763384e+00 1.80 5.924103651e+00 1.82 4.195668458e+00 1.84 2.688274632e+00 1.86 1.382518006e+00 1.88 2.587366721e-01 1.90 -7.022770566e-01 1.92 -1.518790066e+00 1.94 -2.207872753e+00 1.96 -2.785218573e+00 1.98 -3.265024253e+00 2.00 -3.659952517e+00 2.02 -3.981156646e+00 2.04 -4.238349406e+00 2.06 -4.439901172e+00 2.08 -4.592968025e+00 2.10 -4.703755193e+00 2.12 -4.777765349e+00 2.14 -4.819887234e+00 2.16 -4.834460583e+00 2.18 -4.825334221e+00 2.20 -4.795918246e+00 2.22 -4.749230747e+00 2.24 -4.687939639e+00 2.26 -4.614400225e+00 2.28 -4.530685102e+00 2.30 -4.438602410e+00 2.32 -4.339738512e+00 2.34 -4.235487122e+00 2.36 -4.127070100e+00 2.38 -4.015556095e+00 2.40 -3.901876113e+00 2.42 -3.786785236e+00 2.44 -3.670869302e+00 2.46 -3.554647674e+00 2.48 -3.438797736e+00 2.50 -3.323943945e+00 2.52 -3.209295091e+00 2.54 -3.095877217e+00 2.56 -2.983963683e+00 2.58 -2.873790823e+00 2.60 -2.765561162e+00 2.62 -2.659446793e+00 2.64 -2.555602235e+00 2.66 -2.454165603e+00 2.68 -2.355248092e+00 2.70 -2.258936090e+00 2.72 -2.165293778e+00 2.74 -2.074365513e+00 2.76 -1.986178012e+00 2.78 -1.900742355e+00 2.80 -1.818055815e+00 2.82 -1.738103532e+00 2.84 -1.660860043e+00 2.86 -1.586290678e+00 2.88 -1.514352838e+00 2.90 -1.444997150e+00 2.92 -1.378168524e+00 2.94 -1.313807114e+00 2.96 -1.251849190e+00 2.98 -1.192227919e+00 3.00 -1.134874083e+00 3.02 -1.079933807e+00 3.04 -1.029938019e+00 3.06 -9.855161451e-01 3.08 -9.362117772e-01 3.10 -8.886969871e-01 3.12 -8.430331114e-01 3.14 -7.991481899e-01 3.16 -7.569714473e-01 3.18 -7.164335286e-01 3.20 -6.774666981e-01 3.22 -6.400050072e-01 3.24 -6.039844311e-01 3.26 -5.693429774e-01 3.28 -5.360207702e-01 3.30 -5.039601103e-01 3.32 -4.731055141e-01 3.34 -4.434037344e-01 3.36 -4.148037636e-01 3.38 -3.872568210e-01 3.40 -3.607163290e-01 3.42 -3.351378750e-01 3.44 -3.104791657e-01 3.46 -2.866999722e-01 3.48 -2.637620676e-01 3.50 -2.416291603e-01 3.52 -2.202668225e-01 3.54 -1.996424154e-01 3.56 -1.797250128e-01 3.58 -1.604853233e-01 3.60 -1.418956124e-01 3.62 -1.239296247e-01 3.64 -1.065625075e-01 3.66 -8.977073578e-02 3.68 -7.353203901e-02 3.70 -5.782533051e-02 3.72 -4.263063930e-02 3.74 -2.792904472e-02 3.76 -1.370261383e-02 3.78 6.565781344e-05 3.80 1.339190284e-02 3.82 2.629143534e-02 3.84 3.877880125e-02 3.86 5.086782592e-02 3.88 6.257165866e-02 3.90 7.390281463e-02 3.92 8.487321409e-02 3.94 9.549421910e-02 3.96 1.057766678e-01 3.98 1.157309067e-01 4.00 1.253668202e-01 4.02 1.346938590e-01 4.04 1.437210657e-01 4.06 1.524570995e-01 4.08 1.609102587e-01 4.10 1.690885018e-01 4.12 1.769994671e-01 4.14 1.846504914e-01 4.16 1.920486271e-01 4.18 1.992006579e-01 4.20 2.061131142e-01 4.22 2.127922869e-01 4.24 2.192442402e-01 4.26 2.254726775e-01 4.28 2.314382344e-01 4.30 2.372767868e-01 4.32 2.446712272e-01 4.34 2.510109613e-01 4.36 2.558814210e-01 4.38 2.605825297e-01 4.40 2.651178912e-01 4.42 2.694910116e-01 4.44 2.737053046e-01 4.46 2.777640966e-01 4.48 2.816706311e-01 4.50 2.854280737e-01 4.52 2.890395155e-01 4.54 2.925079775e-01 4.56 2.958364134e-01 4.58 2.990277135e-01 4.60 3.020847071e-01 4.62 3.050101657e-01 4.64 3.078068056e-01 4.66 3.104772899e-01 4.68 3.130242311e-01 4.70 3.154501928e-01 4.72 3.177576920e-01 4.74 3.199492006e-01 4.76 3.220271472e-01 4.78 3.239939183e-01 4.80 3.258518601e-01 4.82 3.276032795e-01 4.84 3.292504455e-01 4.86 3.307955902e-01 4.88 3.322409097e-01 4.90 3.335885655e-01 4.92 3.336633590e-01 4.94 3.174235171e-01 4.96 2.487766680e-01 4.98 1.067030279e-01 5.00 -1.983510904e-23 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